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- PDB-7pmz: Crystal structure of Streptomyces coelicolor guaB (IMP dehydrogen... -

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Basic information

Entry
Database: PDB / ID: 7pmz
TitleCrystal structure of Streptomyces coelicolor guaB (IMP dehydrogenase) bound to ATP and ppGpp at 2.0 A resolution
ComponentsInosine-5'-monophosphate dehydrogenase
KeywordsOXIDOREDUCTASE / IMP dehydrogenase / guaB / BIOSYNTHETIC PROTEIN / EC.1.1.1.205
Function / homology
Function and homology information


IMP dehydrogenase / IMP dehydrogenase activity / GMP biosynthetic process / GTP biosynthetic process / ATP binding / metal ion binding
Similarity search - Function
IMP dehydrogenase / GMP reductase, conserved site / IMP dehydrogenase / GMP reductase signature. / Inosine-5'-monophosphate dehydrogenase / IMP dehydrogenase/GMP reductase / IMP dehydrogenase / GMP reductase domain / IMP dehydrogenase / GMP reductase domain / Domain in cystathionine beta-synthase and other proteins. / CBS domain superfamily / CBS domain / CBS domain ...IMP dehydrogenase / GMP reductase, conserved site / IMP dehydrogenase / GMP reductase signature. / Inosine-5'-monophosphate dehydrogenase / IMP dehydrogenase/GMP reductase / IMP dehydrogenase / GMP reductase domain / IMP dehydrogenase / GMP reductase domain / Domain in cystathionine beta-synthase and other proteins. / CBS domain superfamily / CBS domain / CBS domain / CBS domain profile. / Aldolase-type TIM barrel
Similarity search - Domain/homology
ADENOSINE-5'-TRIPHOSPHATE / GUANOSINE-5',3'-TETRAPHOSPHATE / Inosine-5'-monophosphate dehydrogenase
Similarity search - Component
Biological speciesStreptomyces coelicolor A3
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.03 Å
AuthorsFernandez-Justel, D. / Revuelta, J.L. / Buey, R.M.
Funding support Spain, 1items
OrganizationGrant numberCountry
Spanish Ministry of Science, Innovation, and UniversitiesPID2019-109671GB-I00 Spain
CitationJournal: Protein Sci. / Year: 2022
Title: Diversity of mechanisms to control bacterial GTP homeostasis by the mutually exclusive binding of adenine and guanine nucleotides to IMP dehydrogenase.
Authors: Fernandez-Justel, D. / Marcos-Alcalde, I. / Abascal, F. / Vidana, N. / Gomez-Puertas, P. / Jimenez, A. / Revuelta, J.L. / Buey, R.M.
History
DepositionSep 4, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0May 11, 2022Provider: repository / Type: Initial release
Revision 1.1Jan 31, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Inosine-5'-monophosphate dehydrogenase
B: Inosine-5'-monophosphate dehydrogenase
C: Inosine-5'-monophosphate dehydrogenase
D: Inosine-5'-monophosphate dehydrogenase
E: Inosine-5'-monophosphate dehydrogenase
F: Inosine-5'-monophosphate dehydrogenase
G: Inosine-5'-monophosphate dehydrogenase
H: Inosine-5'-monophosphate dehydrogenase
I: Inosine-5'-monophosphate dehydrogenase
J: Inosine-5'-monophosphate dehydrogenase
K: Inosine-5'-monophosphate dehydrogenase
L: Inosine-5'-monophosphate dehydrogenase
M: Inosine-5'-monophosphate dehydrogenase
N: Inosine-5'-monophosphate dehydrogenase
O: Inosine-5'-monophosphate dehydrogenase
P: Inosine-5'-monophosphate dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)863,63280
Polymers845,08916
Non-polymers18,54364
Water64,0433555
1
A: Inosine-5'-monophosphate dehydrogenase
B: Inosine-5'-monophosphate dehydrogenase
E: Inosine-5'-monophosphate dehydrogenase
F: Inosine-5'-monophosphate dehydrogenase
G: Inosine-5'-monophosphate dehydrogenase
J: Inosine-5'-monophosphate dehydrogenase
L: Inosine-5'-monophosphate dehydrogenase
N: Inosine-5'-monophosphate dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)431,81640
Polymers422,5448
Non-polymers9,27232
Water1448
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
H: Inosine-5'-monophosphate dehydrogenase
M: Inosine-5'-monophosphate dehydrogenase
hetero molecules

C: Inosine-5'-monophosphate dehydrogenase
hetero molecules

D: Inosine-5'-monophosphate dehydrogenase
hetero molecules

I: Inosine-5'-monophosphate dehydrogenase
hetero molecules

K: Inosine-5'-monophosphate dehydrogenase
O: Inosine-5'-monophosphate dehydrogenase
hetero molecules

P: Inosine-5'-monophosphate dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)431,81640
Polymers422,5448
Non-polymers9,27232
Water1448
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_655x+1,y,z1
crystal symmetry operation1_656x+1,y,z+11
crystal symmetry operation1_556x,y,z+11
crystal symmetry operation2_746-x+2,y-1/2,-z+11
crystal symmetry operation2_745-x+2,y-1/2,-z1
Unit cell
Length a, b, c (Å)119.294, 300.896, 123.093
Angle α, β, γ (deg.)90.000, 90.280, 90.000
Int Tables number4
Space group name H-MP1211
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 7 through 46 or (resid 47...
21(chain B and (resid 7 through 9 or (resid 10...
31(chain C and (resid 7 through 9 or (resid 10...
41(chain D and (resid 7 through 9 or (resid 10...
51(chain E and (resid 7 through 9 or (resid 10...
61(chain F and (resid 7 through 91 or (resid 92...
71(chain G and (resid 7 through 46 or (resid 47...
81(chain H and (resid 7 through 9 or (resid 10...
91(chain I and (resid 7 through 9 or (resid 10...
101(chain J and (resid 7 through 46 or (resid 47...
111(chain K and (resid 7 through 9 or (resid 10...
121(chain L and (resid 7 through 9 or (resid 10...
131(chain M and (resid 7 through 46 or (resid 47...
141(chain N and (resid 7 through 46 or (resid 47...
151(chain O and (resid 7 through 46 or (resid 47...
161(chain P and (resid 7 through 91 or (resid 92...

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11GLYGLYVALVAL(chain A and (resid 7 through 46 or (resid 47...AA7 - 4610 - 49
12ARGARGARGARG(chain A and (resid 7 through 46 or (resid 47...AA4750
13GLYGLYALAALA(chain A and (resid 7 through 46 or (resid 47...AA7 - 47810 - 481
14GLYGLYALAALA(chain A and (resid 7 through 46 or (resid 47...AA7 - 47810 - 481
15GLYGLYALAALA(chain A and (resid 7 through 46 or (resid 47...AA7 - 47810 - 481
16GLYGLYALAALA(chain A and (resid 7 through 46 or (resid 47...AA7 - 47810 - 481
21GLYGLYPROPRO(chain B and (resid 7 through 9 or (resid 10...BB7 - 910 - 12
22GLUGLUGLUGLU(chain B and (resid 7 through 9 or (resid 10...BB1013
23GLYGLYLEULEU(chain B and (resid 7 through 9 or (resid 10...BB7 - 48010 - 483
24GLYGLYLEULEU(chain B and (resid 7 through 9 or (resid 10...BB7 - 48010 - 483
25GLYGLYLEULEU(chain B and (resid 7 through 9 or (resid 10...BB7 - 48010 - 483
26GLYGLYLEULEU(chain B and (resid 7 through 9 or (resid 10...BB7 - 48010 - 483
31GLYGLYPROPRO(chain C and (resid 7 through 9 or (resid 10...CC7 - 910 - 12
32GLUGLUGLUGLU(chain C and (resid 7 through 9 or (resid 10...CC1013
33GLYGLYALAALA(chain C and (resid 7 through 9 or (resid 10...CC7 - 47810 - 481
34GLYGLYALAALA(chain C and (resid 7 through 9 or (resid 10...CC7 - 47810 - 481
35GLYGLYALAALA(chain C and (resid 7 through 9 or (resid 10...CC7 - 47810 - 481
36GLYGLYALAALA(chain C and (resid 7 through 9 or (resid 10...CC7 - 47810 - 481
41GLYGLYPROPRO(chain D and (resid 7 through 9 or (resid 10...DD7 - 910 - 12
42GLUGLUGLUGLU(chain D and (resid 7 through 9 or (resid 10...DD1013
43GLYGLYALAALA(chain D and (resid 7 through 9 or (resid 10...DD7 - 47810 - 481
44GLYGLYALAALA(chain D and (resid 7 through 9 or (resid 10...DD7 - 47810 - 481
45GLYGLYALAALA(chain D and (resid 7 through 9 or (resid 10...DD7 - 47810 - 481
46GLYGLYALAALA(chain D and (resid 7 through 9 or (resid 10...DD7 - 47810 - 481
51GLYGLYPROPRO(chain E and (resid 7 through 9 or (resid 10...EE7 - 910 - 12
52GLUGLUGLUGLU(chain E and (resid 7 through 9 or (resid 10...EE1013
53GLYGLYALAALA(chain E and (resid 7 through 9 or (resid 10...EE7 - 47810 - 481
61GLYGLYVALVAL(chain F and (resid 7 through 91 or (resid 92...FF7 - 9110 - 94
62ASPASPASPASP(chain F and (resid 7 through 91 or (resid 92...FF9295
63GLYGLYALAALA(chain F and (resid 7 through 91 or (resid 92...FF7 - 47810 - 481
71GLYGLYVALVAL(chain G and (resid 7 through 46 or (resid 47...GG7 - 4610 - 49
72ARGARGARGARG(chain G and (resid 7 through 46 or (resid 47...GG4750
73GLYGLYALAALA(chain G and (resid 7 through 46 or (resid 47...GG7 - 47810 - 481
74GLYGLYALAALA(chain G and (resid 7 through 46 or (resid 47...GG7 - 47810 - 481
75GLYGLYALAALA(chain G and (resid 7 through 46 or (resid 47...GG7 - 47810 - 481
81GLYGLYPROPRO(chain H and (resid 7 through 9 or (resid 10...HH7 - 910 - 12
82GLUGLUGLUGLU(chain H and (resid 7 through 9 or (resid 10...HH1013
83GLYGLYALAALA(chain H and (resid 7 through 9 or (resid 10...HH7 - 47810 - 481
84GLYGLYALAALA(chain H and (resid 7 through 9 or (resid 10...HH7 - 47810 - 481
85GLYGLYALAALA(chain H and (resid 7 through 9 or (resid 10...HH7 - 47810 - 481
86GLYGLYALAALA(chain H and (resid 7 through 9 or (resid 10...HH7 - 47810 - 481
91GLYGLYPROPRO(chain I and (resid 7 through 9 or (resid 10...II7 - 910 - 12
92GLUGLUGLUGLU(chain I and (resid 7 through 9 or (resid 10...II1013
93GLYGLYALAALA(chain I and (resid 7 through 9 or (resid 10...II7 - 47810 - 481
94GLYGLYALAALA(chain I and (resid 7 through 9 or (resid 10...II7 - 47810 - 481
95GLYGLYALAALA(chain I and (resid 7 through 9 or (resid 10...II7 - 47810 - 481
101GLYGLYVALVAL(chain J and (resid 7 through 46 or (resid 47...JJ7 - 4610 - 49
102ARGARGARGARG(chain J and (resid 7 through 46 or (resid 47...JJ4750
103GLYGLYALAALA(chain J and (resid 7 through 46 or (resid 47...JJ7 - 47810 - 481
104GLYGLYALAALA(chain J and (resid 7 through 46 or (resid 47...JJ7 - 47810 - 481
105GLYGLYALAALA(chain J and (resid 7 through 46 or (resid 47...JJ7 - 47810 - 481
111GLYGLYPROPRO(chain K and (resid 7 through 9 or (resid 10...KK7 - 910 - 12
112GLUGLUGLUGLU(chain K and (resid 7 through 9 or (resid 10...KK1013
113GLYGLYALAALA(chain K and (resid 7 through 9 or (resid 10...KK7 - 47810 - 481
114GLYGLYALAALA(chain K and (resid 7 through 9 or (resid 10...KK7 - 47810 - 481
115GLYGLYALAALA(chain K and (resid 7 through 9 or (resid 10...KK7 - 47810 - 481
116GLYGLYALAALA(chain K and (resid 7 through 9 or (resid 10...KK7 - 47810 - 481
121GLYGLYPROPRO(chain L and (resid 7 through 9 or (resid 10...LL7 - 910 - 12
122GLUGLUGLUGLU(chain L and (resid 7 through 9 or (resid 10...LL1013
123GLYGLYALAALA(chain L and (resid 7 through 9 or (resid 10...LL7 - 47810 - 481
131GLYGLYVALVAL(chain M and (resid 7 through 46 or (resid 47...MM7 - 4610 - 49
132ARGARGARGARG(chain M and (resid 7 through 46 or (resid 47...MM4750
133GLYGLYALAALA(chain M and (resid 7 through 46 or (resid 47...MM7 - 47810 - 481
134GLYGLYALAALA(chain M and (resid 7 through 46 or (resid 47...MM7 - 47810 - 481
135GLYGLYALAALA(chain M and (resid 7 through 46 or (resid 47...MM7 - 47810 - 481
136GLYGLYALAALA(chain M and (resid 7 through 46 or (resid 47...MM7 - 47810 - 481
141GLYGLYVALVAL(chain N and (resid 7 through 46 or (resid 47...NN7 - 4610 - 49
142ARGARGARGARG(chain N and (resid 7 through 46 or (resid 47...NN4750
143GLYGLYALAALA(chain N and (resid 7 through 46 or (resid 47...NN7 - 47810 - 481
144GLYGLYALAALA(chain N and (resid 7 through 46 or (resid 47...NN7 - 47810 - 481
145GLYGLYALAALA(chain N and (resid 7 through 46 or (resid 47...NN7 - 47810 - 481
146GLYGLYALAALA(chain N and (resid 7 through 46 or (resid 47...NN7 - 47810 - 481
151GLYGLYVALVAL(chain O and (resid 7 through 46 or (resid 47...OO7 - 4610 - 49
152ARGARGARGARG(chain O and (resid 7 through 46 or (resid 47...OO4750
153GLYGLYALAALA(chain O and (resid 7 through 46 or (resid 47...OO7 - 47810 - 481
154GLYGLYALAALA(chain O and (resid 7 through 46 or (resid 47...OO7 - 47810 - 481
155GLYGLYALAALA(chain O and (resid 7 through 46 or (resid 47...OO7 - 47810 - 481
156GLYGLYALAALA(chain O and (resid 7 through 46 or (resid 47...OO7 - 47810 - 481
161GLYGLYVALVAL(chain P and (resid 7 through 91 or (resid 92...PP7 - 9110 - 94
162ASPASPASPASP(chain P and (resid 7 through 91 or (resid 92...PP9295
163GLYGLYALAALA(chain P and (resid 7 through 91 or (resid 92...PP7 - 47810 - 481

NCS oper:
IDCodeMatrixVector
1given(0.0112840657433, 0.125788690778, -0.991992880586), (0.125123073336, 0.984081079721, 0.126208736043), (0.992077056674, -0.125545345621, -0.00463463198064)59.5949509073, -7.70917243737, -62.4729572892
2given(-0.010717217774, -0.12409474097, 0.992212495641), (-0.131411715417, -0.98348861642, -0.124423078339), (0.99126994421, -0.131721815337, -0.00576724110473)9.59009723477, -138.075658737, -1.21868687096
3given(-0.99994896548, 0.0100871680237, -0.000561673650949), (-0.0100884023449, -0.999946602045, 0.0022399101341), (-0.000539049308844, 0.00224546221113, 0.999997333659)70.1554761627, -145.684756253, -61.3493037003
4given(-0.972575848471, 0.232331900344, 0.0108677068624), (0.232209160476, 0.972598309752, -0.0114644519678), (-0.0132334712373, -0.00862646801306, -0.99987522186)120.193740178, -14.5988364013, -2.67975470331
5given(-0.41704254915, -0.0818614845461, 0.90519291289), (-0.0558840166291, -0.991741703072, -0.115435571096), (0.907167288257, -0.0987273606289, 0.409023739384)78.9714177306, -65.3571420978, -55.7124434388
6given(0.0291156363003, 0.129842570154, 0.991107051079), (0.112573492041, 0.984793363218, -0.132322487323), (-0.993216737984, 0.115425035142, 0.0140560538566)61.7291274078, -7.48582441249, 59.1140588161
7given(0.974253610133, -0.225228239234, -0.0101066015211), (-0.225097035072, -0.974254112214, 0.0126589745078), (-0.0126975566314, -0.0100580855778, -0.999868794878)68.5168493095, -132.006243576, 58.7493342006
8given(-0.0275695531833, -0.116401601554, -0.992819513755), (-0.111867778277, -0.986598812555, 0.118778715468), (-0.993340586063, 0.114339189347, 0.0141784998796)127.865124732, -138.778426712, -2.49436841982
9given(-0.914542871366, -0.013562923507, -0.404261528641), (-0.00632369636807, -0.998836112438, 0.0478166430728), (-0.404439547148, 0.0462867972153, 0.913392678483)108.141842281, -68.7466560999, 24.6754604438
10given(0.387923237113, -0.157202864788, -0.908186556501), (0.150041704332, 0.982974508852, -0.106059426303), (0.909397079976, -0.0951229428109, 0.404905639232)77.8311640303, 63.9128687367, 8.52124797952
11given(0.387205900488, -0.164513004636, -0.907197366582), (-0.151201812618, -0.981961146175, 0.113535541853), (-0.909510639019, 0.0932082545086, -0.405095814349)28.1260840428, -59.4303491861, 52.8155338724
12given(0.419214518041, 0.0798366512448, -0.904370110619), (0.0563707941545, 0.991915172692, 0.113695311026), (0.906135487347, -0.0986427863606, 0.411324785624)109.419140781, -80.890182686, 5.80170728164
13given(0.88939477348, -0.218787792606, 0.401383655265), (-0.223298327622, -0.974079008748, -0.0361654752094), (0.398891957538, -0.0574629143237, -0.91519572753)-0.370812476574, -55.5487804343, -27.6609174206
14given(-0.914616286824, -0.0120862909303, -0.404142263873), (0.00943636449519, 0.998642765009, -0.0512209226787), (0.404212818825, -0.0506611238179, -0.913260886949)157.629481947, 72.7137195692, 36.6272654532
15given(0.890879599158, -0.205187379392, 0.405255079107), (0.210002322648, 0.977140743105, 0.0330906731173), (-0.402781037645, 0.0556247022746, 0.913604579789)50.2277633658, 60.5991387965, -33.7770084617

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Components

#1: Protein
Inosine-5'-monophosphate dehydrogenase / IMP dehydrogenase / IMPD / IMPDH


Mass: 52818.055 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Streptomyces coelicolor A3(2) (bacteria)
Gene: guaB, SCO4770
Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)
References: UniProt: Q9L0I7, IMP dehydrogenase
#2: Chemical
ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE


Mass: 507.181 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C10H16N5O13P3 / Feature type: SUBJECT OF INVESTIGATION / Comment: ATP, energy-carrying molecule*YM
#3: Chemical
ChemComp-G4P / GUANOSINE-5',3'-TETRAPHOSPHATE / guanosine tetraphosphate;ppGpp


Type: RNA linking / Mass: 603.160 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C10H17N5O17P4 / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical...
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 32 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 3555 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.63 Å3/Da / Density % sol: 53.2 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop
Details: condition H9 of the commercial screening Morpheus-II: 0.01M Spermine tetrahydrochloride, 0.01M Spermidine trihydrochloride, 0.01M 1,4- Diaminobutane dihydrochloride, 0.01M DL- Ornithine ...Details: condition H9 of the commercial screening Morpheus-II: 0.01M Spermine tetrahydrochloride, 0.01M Spermidine trihydrochloride, 0.01M 1,4- Diaminobutane dihydrochloride, 0.01M DL- Ornithine monohydrochloride, 15% w/v PEG 3000, 20% v/v 1, 2, 4- Butanetriol, 1% w/v NDSB 256 0.1M of the buffer system Gly-Gly, AMPD, pH 8.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALBA / Beamline: XALOC / Wavelength: 0.999871222252 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Sep 24, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.999871222252 Å / Relative weight: 1
ReflectionResolution: 2.03→150.45 Å / Num. obs: 474239 / % possible obs: 94.2 % / Redundancy: 4.6 % / Biso Wilson estimate: 30.62 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.1 / Rpim(I) all: 0.055 / Rrim(I) all: 0.11 / Net I/σ(I): 9.4
Reflection shellResolution: 2.03→2.15 Å / Redundancy: 4.5 % / Rmerge(I) obs: 0.991 / Mean I/σ(I) obs: 1.5 / Num. unique obs: 23712 / CC1/2: 0.589 / Rpim(I) all: 0.528 / Rrim(I) all: 1.157 / % possible all: 58.1

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Processing

Software
NameVersionClassification
PHENIX1.19.2_4158refinement
autoPROCdata reduction
autoPROCdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4AVF

4avf


Resolution: 2.03→85.88 Å / SU ML: 0.21 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 22.67 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2125 23521 4.96 %
Rwork0.1798 450654 -
obs0.1814 474175 84.9 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 121.23 Å2 / Biso mean: 42.6357 Å2 / Biso min: 12.88 Å2
Refinement stepCycle: final / Resolution: 2.03→85.88 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms48287 0 1456 3569 53312
Biso mean--40.49 41.3 -
Num. residues----6842
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A28222X-RAY DIFFRACTION6.892TORSIONAL
12B28222X-RAY DIFFRACTION6.892TORSIONAL
13C28222X-RAY DIFFRACTION6.892TORSIONAL
14D28222X-RAY DIFFRACTION6.892TORSIONAL
15E28222X-RAY DIFFRACTION6.892TORSIONAL
16F28222X-RAY DIFFRACTION6.892TORSIONAL
17G28222X-RAY DIFFRACTION6.892TORSIONAL
18H28222X-RAY DIFFRACTION6.892TORSIONAL
19I28222X-RAY DIFFRACTION6.892TORSIONAL
110J28222X-RAY DIFFRACTION6.892TORSIONAL
111K28222X-RAY DIFFRACTION6.892TORSIONAL
112L28222X-RAY DIFFRACTION6.892TORSIONAL
113M28222X-RAY DIFFRACTION6.892TORSIONAL
114N28222X-RAY DIFFRACTION6.892TORSIONAL
115O28222X-RAY DIFFRACTION6.892TORSIONAL
116P28222X-RAY DIFFRACTION6.892TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.03-2.050.2718550.2641124112967
2.05-2.070.27921600.25822814297416
2.07-2.10.32352390.26084919515828
2.1-2.130.30673980.24977183758141
2.13-2.150.30124530.23749198965152
2.15-2.180.28215640.2378108861145062
2.18-2.210.28266350.2387127161335172
2.21-2.250.27027890.235145311532082
2.25-2.280.26168840.2272163331721793
2.28-2.320.26039070.2221171681807597
2.32-2.360.24899760.2137174611843799
2.36-2.40.25279810.2081756118542100
2.4-2.450.24928940.20841770818602100
2.45-2.50.24268810.20561765218533100
2.5-2.550.24128560.20431779118647100
2.55-2.610.24098680.19391770318571100
2.61-2.680.23179480.18031766218610100
2.68-2.750.23589200.1821765118571100
2.75-2.830.21269420.18221765218594100
2.83-2.920.22279870.18951764718634100
2.92-3.030.24158460.19431769318539100
3.03-3.150.2369520.18831777618728100
3.15-3.290.22529790.18221757418553100
3.29-3.470.20568430.17791774118584100
3.47-3.680.19648540.17351776418618100
3.68-3.970.19278620.15281782518687100
3.97-4.370.155710090.13491760318612100
4.37-50.165610240.13931759818622100
5-6.30.18779700.17221771918689100
6.3-85.880.20838450.18191788418729100
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.6174-0.1531-0.09010.70110.31461.1877-0.06160.00650.08340.0392-0.0206-0.0244-0.0962-0.04610.05910.18010.01090.00370.15290.01730.191733.2663-56.383317.77
21.7342-1.64850.71121.2546-0.06150.1973-0.179-0.3760.15790.47350.1191-0.0443-0.0445-0.15220.05270.44770.08270.01770.3697-0.06020.296618.5229-35.900642.2056
32.247-0.53360.06462.5304-0.30832.8344-0.0742-0.3344-0.1810.42020.05490.42430.1656-0.3944-0.00420.30190.03090.08280.35180.01450.33136.2453-40.054837.9759
42.3599-1.53020.39642.81030.0350.9595-0.0585-0.28240.12120.290.0513-0.0853-0.0721-0.07550.00580.26820.01280.00810.1756-0.02330.17532.1797-55.927634.8244
52.446-0.5329-0.55410.91730.14621.69850.108-0.06870.07190.1112-0.0467-0.0357-0.10360.0302-0.05150.23670.00110.00360.20040.0210.213543.1071-63.997627.9697
62.91850.412-0.90821.6544-0.58873.36480.02810.24570.1314-0.08410.0310.106-0.1282-0.2202-0.09050.13130.02560.00550.14920.02060.139238.4091-65.756717.23
70.9871-0.8234-0.08051.78451.60311.82550.14770.16920.084-0.2507-0.1875-0.1161-0.29460.06370.09810.20440.0320.04160.180.01620.189635.2303-54.890914.0903
80.33760.6572-0.29361.7811-0.84760.42010.03370.09010.5578-0.1627-0.1931-0.4949-0.42460.21040.15060.53850.0273-0.03470.32660.05140.536136.4928-33.586819.9614
91.41740.06320.14320.80460.42482.17240.00690.0743-0.0257-0.0921-0.0250.04630.00360.02090.02650.21140.03960.01530.2334-0.00540.214829.8738-58.07366.6936
101.2303-0.4990.12110.51610.01071.12850.01620.0298-0.0053-0.072-0.0266-0.0114-0.0032-0.03590.01680.1387-0.01310.00670.1693-0.04020.175335.3255-57.1621-22.3542
110.91230.7333-0.57271.2495-1.27592.0273-0.11070.42410.6404-0.20180.38380.7089-0.2436-0.5252-0.23920.35530.0533-0.12280.47110.13430.585713.4592-35.4869-39.5167
121.56271.0816-0.15982.1621-1.23021.997-0.36020.76170.3124-0.78680.43380.52060.1597-0.3254-0.05840.4262-0.0456-0.16640.54860.06670.37618.5811-44.2203-47.1196
130.7276-0.245-0.28372.5408-1.89161.8198-0.09190.0485-0.00340.10670.07550.2004-0.2231-0.4817-0.00390.16280.030.00050.2453-0.01810.221215.9219-54.8367-18.5087
142.1731-0.10711.02491.27790.2663.1813-0.1556-0.02790.0138-0.0470.0110.1492-0.0644-0.13330.12210.150.01870.01620.155-0.03860.182824.3265-61.7043-11.6787
153.28120.04181.10741.95880.72813.741-0.050.0542-0.3186-0.22670.125-0.29790.03570.1579-0.01480.19110.01680.03380.2313-0.05130.23734.7636-65.4486-15.8264
161.648-1.935-0.08163.2469-0.98421.33160.01640.12120.13090.0443-0.3039-0.1442-0.11920.08240.21260.2143-0.0039-0.00980.2976-0.00630.210639.0813-55.7686-20.7326
171.70010.7860.0223.38610.43031.54620.328-0.45020.64650.4311-0.3619-0.0785-0.53920.3881-0.00490.5127-0.07080.01760.373-0.0690.429936.0137-33.7505-22.2351
182.3496-1.31290.01271.4371-0.832.4322-0.02760.0177-0.0396-0.0462-0.0276-0.14760.04960.21160.06710.1571-0.02210.01680.2443-0.02650.223846.0738-60.5326-25.21
190.9388-0.2485-0.15180.5912-0.02080.95610.06440.05080.0059-0.0711-0.06350.01560.05510.00890.01660.17650.00280.02480.19460.02570.177933.8037-88.856639.2008
201.55870.72970.0521.99840.77791.2844-0.11710.4452-0.3235-0.7090.2364-0.74390.03660.1692-0.13540.52150.06960.23180.409-0.04140.540855.1238-108.85917.5572
211.4025-0.3214-0.65541.80510.91961.6186-0.21160.2921-0.3595-0.83490.0638-0.6064-0.14160.15050.090.6285-0.00640.20470.4419-0.03620.440649.6882-101.963213.5461
220.82660.1050.30942.16411.60862.31770.01790.1523-0.0588-0.05160.0196-0.2075-0.02160.2954-0.02380.18990.03290.06720.22960.03590.24650.7948-91.626537.8944
231.3585-0.0945-0.532.31711.12571.9975-0.0025-0.0503-0-0.02840.0042-0.2794-0.0550.3197-0.06570.1732-0.00530.02810.23150.0530.204649.6512-81.564747.2951
241.8436-0.87941.09360.40430.43552.46310.12490.0132-0.04890.0048-0.0490.05340.2363-0.2059-0.09630.2449-0.00690.05710.2075-0.01480.240433.5204-84.859648.1086
251.3690.42610.38531.93790.39261.39370.2208-0.0314-0.41920.2541-0.3177-0.0430.448-0.32830.06150.4181-0.06710.03810.34110.02020.327233.6303-105.239339.5785
262.0272-1.0651-0.12681.28530.28762.1930.04890.11990.003-0.082-0.13560.1164-0.0488-0.10940.06430.1740.01090.0070.2585-0.00110.188423.3561-85.369635.9106
271.1697-0.31440.45210.7594-0.24961.5029-0.0566-0.0246-0.08140.0734-0.01050.05040.1446-0.02810.05950.2139-0.01410.05050.1383-0.02380.186736.1526-89.4253-43.7578
281.5477-1.81210.04693.1350.09510.2302-0.2173-0.2878-0.01590.66650.2178-0.21160.12040.0666-0.0020.4130.0182-0.03350.27140.00440.224248.2221-99.3695-23.6855
291.2487-0.8343-0.20880.4836-0.44850.99330.00430.1348-0.25540.0094-0.06250.12530.1486-0.16950.07720.2328-0.01870.03950.2173-0.03560.21928.9261-86.0692-44.3578
301.4952-0.4004-0.07081.3703-0.21461.2777-0.05220.0779-0.29530.0899-0.04250.04140.2699-0.03270.10680.28630.01760.05270.2251-0.05850.221737.5268-96.4107-50.192
311.60340.0558-0.20770.6489-0.24391.1554-0.0417-0.0024-0.19510.0698-0.0031-0.08620.01240.07140.04840.24330.05870.00730.2248-0.01210.263370.0063-68.3534-10.6615
321.95660.2931-0.28151.626-0.40591.97410.00090.2212-0.0631-0.0184-0.04710.0509-0.04350.00940.02020.19160.03810.03780.2938-0.03960.237679.0296-56.5537-28.9842
332.06251.6225-0.17021.6442-0.29780.477-0.12210.12290.2008-0.15710.13280.1229-0.0745-0.1872-0.0080.23790.052-0.00230.3212-0.00420.226189.5172-48.8041-43.6565
341.73110.02470.14541.83290.39022.2802-0.14840.22660.1946-0.43070.09690.1085-0.3394-0.07510.03680.30530.05350.00680.32240.02810.2423100.9243-40.8146-46.8527
351.99640.7178-0.06023.3120.68741.5395-0.01150.2859-0.0594-0.27950.0502-0.57690.23370.3037-0.04630.25980.06020.05790.3481-0.03360.2863108.7353-50.8202-42.1667
362.03570.8762-0.33681.1986-1.14871.02420.09580.0503-0.1113-0.0783-0.0074-0.0983-0.01990.1425-0.10580.16640.04540.03070.2369-0.01490.2088101.4832-54.2894-37.8939
372.24161.4652-0.55161.5809-0.30220.4375-0.07240.3822-0.0384-0.12540.02310.08750.0825-0.08160.04420.25540.03920.03070.39-0.05630.226476.0435-62.0385-37.3097
383.6757-0.207-0.3450.3465-0.47581.24830.00480.3084-0.1028-0.13260.0585-0.0830.0830.0858-0.04820.2353-0.00510.01530.26-0.05610.233863.6705-67.0939-30.4911
392.2383-0.3186-0.24611.5325-0.18793.0183-0.197-0.1195-0.13740.21170.265-0.35580.12650.1796-0.0320.21740.03770.01570.2493-0.04010.289967.6293-69.8009-19.8387
401.25260.8775-0.60461.3446-1.34631.45710.1584-0.14030.11650.1288-0.14720.3225-0.13190.0994-0.00450.15460.02480.04120.2369-0.03240.24873.3341-60.1627-16.7737
411.2001-0.67530.08852.81530.81841.5651-0.028-0.35590.6758-0.1619-0.07410.0852-0.4089-0.27730.08860.37540.0421-0.03240.3381-0.06710.489377.2185-39.0143-22.8261
422.13540.18310.07761.4204-1.1182.02140.0572-0.2167-0.11320.1064-0.0601-0.09810.00510.06420.00630.16590.02250.02640.2618-0.00660.208577.7976-64.3614-9.3421
431.3927-0.3492-0.41010.59960.30451.31550.07280.10830.0243-0.02760.0041-0.0380.08130.0217-0.05440.25220.0202-0.02290.1992-0.01150.244285.6833-13.2375-12.6907
440.853-1.4107-0.97211.98051.22650.8722-0.1396-0.1107-0.03180.21190.1234-0.1142-0.01750.04910.01920.24220.0627-0.0190.2554-0.03020.2976109.8474-31.6988-14.7966
452.12590.02620.96951.73390.03641.95010.13280.0087-0.44180.34180.1626-0.33430.20740.1275-0.2480.26210.06920.00140.2835-0.01780.3273115.7762-42.0589-22.5156
462.0241-0.5770.06982.53220.3122.0537-0.01660.32220.4387-0.2651-0.016-0.375-0.13840.19370.00040.2001-0.01130.06010.27840.02010.2995116.9952-33.0467-32.6383
472.332-0.9677-0.45632.21020.92262.4333-0.04940.08860.3062-0.1273-0.0034-0.2705-0.2839-0.0440.08880.26970.02260.00790.2538-0.00970.3664110.8711-27.7115-28.3656
481.094-0.7372-0.68332.34010.90751.92040.0173-0.04930.07130.13550.0077-0.27620.10660.28650.0050.26340.0488-0.05180.2657-0.0260.3647101.653-15.4716-6.852
492.4547-0.7416-0.90780.87040.27932.6094-0.0682-0.12390.06310.11060.0377-0.1103-0.07440.27690.00210.2429-0.0065-0.05260.2055-0.0080.286597.0738-4.80050.503
501.4832-0.5932-1.48080.4085-0.17783.2473-0.32160.2114-0.456-0.16820.08880.00540.5019-0.3310.15660.28290.0071-0.030.1973-0.03940.303881.9385-12.22362.1686
514.45140.5685-0.87171.1508-0.43122.5791-0.05960.4449-0.0224-0.18120.16110.04690.1554-0.2737-0.12470.25370.0244-0.0310.17270.01850.204483.5775-4.6201-7.2021
521.212-1.43010.16771.6146-0.00450.75510.11070.2543-0.28810.0523-0.16040.06160.0842-0.10210.02580.25760.0518-0.02210.2858-0.04190.277681.5451-14.3361-12.5722
531.96992.1933-0.17222.83050.60981.18260.1839-0.4317-0.41360.6825-0.2566-0.01880.5873-0.3528-0.09390.589-0.0839-0.02530.4026-0.02930.442685.0633-36.6838-11.1564
542.1398-1.07140.02071.17060.07281.96110.14440.2477-0.0522-0.2347-0.12850.1141-0.1151-0.0968-0.02970.24760.0486-0.03990.2614-0.0140.194377.4997-9.9475-20.1373
551.49-0.085-0.14180.54530.43631.55010.0087-0.0958-0.02640.0337-0.06710.0141-0.038-0.14570.07490.160.01490.01970.16820.05790.217562.4855-67.192215.8893
561.8204-0.2633-0.26181.9950.94052.2647-0.0119-0.28270.30110.13010.1354-0.4536-0.29430.6207-0.09020.2406-0.0781-0.04830.3778-0.00280.334789.7256-53.421628.0661
570.66850.1069-0.52630.15070.38391.49820.0792-0.170.4050.3030.7762-0.9112-0.49031.5754-0.30550.495-0.1971-0.23381.01-0.26310.7938101.7536-40.385243.6072
581.2791-0.368-0.12631.39440.59561.6568-0.268-0.3241-0.16450.92840.3011-0.39370.24460.7892-0.06630.69020.1115-0.18410.5856-0.01050.463492.5345-52.633349.2631
591.2133-0.1966-0.22361.93691.16821.36680.0034-0.12960.038-0.0180.1041-0.2639-0.05680.5153-0.06270.16150.0131-0.02480.31970.05940.29689.5761-63.661520.9041
600.96540.28380.38510.2214-0.27473.1258-0.04530.02220.02550.0545-0.0392-0.1792-0.01240.29920.05650.15930.03690.01630.23630.0390.256782.312-69.49559.2482
613.10750.49110.94781.131-0.56323.28020.1568-0.0124-0.20160.17010.15180.2504-0.07-0.1149-0.2760.22360.04790.00840.2390.05330.268771.3223-70.327813.2892
622.47832.36020.12132.58820.92791.10060.1473-0.30820.1939-0.221-0.350.1871-0.157-0.08780.21350.20.0446-0.00790.2286-0.00470.198769.6863-59.397117.9306
631.0655-0.1658-0.14211.5745-0.40221.07120.16290.13970.1321-0.4063-0.1478-0.1682-0.0093-0.17990.01410.51880.0067-0.00740.27170.00210.408478.242-39.148319.4018
642.20510.55470.41880.80750.32142.46930.0197-0.15480.03330.0969-0.03050.0711-0.0509-0.27350.00980.16920.03330.02310.21140.010.173261.8334-62.277222.8246
651.54690.36760.62540.22620.18360.8528-0.00260.06450.0921-0.0235-0.02830.01850.0148-0.00250.03230.17830.0550.01490.18420.01330.2027113.6481-84.206141.1488
661.65191.12630.4471.0560.06970.5587-0.0070.0721-0.2052-0.2291-0.0145-0.07340.10230.09160.01810.3050.0936-0.01450.2978-0.02870.277998.8416-97.553317.9262
671.42010.3252-0.2481.6946-0.32782.50450.07050.1538-0.2245-0.7017-0.1251-0.10350.72560.06930.03130.41970.0847-0.04280.2679-0.05020.27387.5724-105.63714.6863
682.30990.37670.44531.8917-0.98031.71270.13130.0573-0.0478-0.14940.04890.27330.0008-0.2235-0.21590.26480.0641-0.01440.27980.00750.279483.239-93.928121.3931
691.9221.32840.4291.6932-0.1010.7786-0.07850.51810.1247-0.18870.04770.0021-0.0510.06410.01920.22630.0545-0.00580.36770.04270.2068112.2732-84.16624.193
703.7858-0.22221.07280.53690.52211.09090.05790.26640.0533-0.15740.04460.084-0.07560.0258-0.0950.23560.02450.02560.24220.03110.1827124.7077-79.031330.9098
712.22350.81790.64060.40750.85381.47580.1166-0.08680.0041-0.06-0.16270.06840.0902-0.0550.03970.17490.04890.00940.21040.00690.2101118.1125-81.204543.074
721.39660.1069-0.22053.5539-0.95781.42240.0955-0.3922-0.6683-0.3075-0.4805-0.20150.53510.27370.34650.39960.06840.06150.38490.08710.4432111.4016-107.418338.5366
731.37140.43880.2191.16080.67032.03940.0278-0.17730.12720.0366-0.0350.1406-0.0774-0.02950.01350.21020.02290.01750.3119-0.02060.2429110.4402-81.814752.0634
740.87360.0268-0.22620.3545-0.24221.76190.0592-0.1165-0.02780.0163-0.04130.08040.0415-0.0851-0.01090.25020.00060.03390.2634-0.07830.2957115.9709-84.4427-41.907
750.08-0.13460.55411.9482-0.7811.7814-0.0731-0.2012-0.1260.61270.23390.79010.063-0.6362-0.10660.5117-0.09210.26670.69720.02350.637590.5543-98.6518-19.972
760.3088-0.71760.17821.8621-1.08691.5903-0.0334-0.207-0.0620.26820.09030.3679-0.0471-0.4090.00430.2911-0.0670.07960.4662-0.03810.4066100.2346-85.993-34.4744
771.2470.6854-0.1250.66950.14142.91910.00410.0057-0.02760.0649-0.07860.19990.0269-0.31650.04370.22760.02710.03160.3218-0.04990.3277106.5462-77.0732-52.3921
782.17880.1152-0.49410.73710.36882.390.1222-0.08970.01140.10780.0111-0.1260.05510.21-0.12180.21940.04280.0290.2874-0.05650.2743117.3396-76.432-48.3785
792.56931.9752-0.16952.0513-1.09861.33680.0791-0.33-0.14740.0482-0.28970.1360.26720.09490.15660.26740.03910.05710.2735-0.03130.2759119.2837-86.7151-43.5909
800.8069-0.7627-0.22552.54661.08121.1104-0.01880.2697-0.1891-0.4248-0.134-0.06920.19760.0329-0.18190.5061-0.02980.01430.342-0.0180.5363110.7264-106.8426-42.3456
811.80040.3689-0.11370.8183-0.47151.6181-0.0091-0.075-0.09590.1056-0.0007-0.0056-0.00710.10310.01010.22910.01360.0390.309-0.03040.249127.0355-83.8061-38.7506
820.71010.0365-0.17350.7961-0.23590.75960.0132-0.1342-0.05560.0651-0.0423-0.02030.04220.01640.00790.2445-0.0114-0.02670.2022-0.03190.207571.3919-11.629624.7529
831.4251-1.53740.65671.9661-0.31190.7408-0.2116-0.3281-0.14610.84060.2958-0.11920.0938-0.0396-0.11670.75980.0258-0.10790.49510.06550.325878.6859-30.464755.2459
840.7791-0.74880.93871.5808-0.99411.0202-0.0607-0.21790.13070.86960.1565-0.5040.124-0.0462-0.05950.69250.0234-0.23330.4312-0.00860.363585.7812-24.497951.4617
852.2769-1.47610.29692.6306-0.19060.7718-0.0474-0.44920.1010.37980.06020.1050.1001-0.0350.00940.3551-0.0224-0.01520.2971-0.03230.213665.4368-11.425940.8937
861.6346-1.00620.3222.8619-0.47431.3439-0.0157-0.3280.09020.3368-0.05110.2022-0.0867-0.10830.04860.2582-0.01870.01040.275-0.10680.252359.1855-0.621535.0075
872.61270.09910.05160.43-0.44361.20550.03610.0729-0.07720.0462-0.08220.04220.147-0.05250.00730.25290.0135-0.00960.2036-0.0480.256261.9196-5.735821.3355
881.47580.2353-0.60391.0242-1.17541.35830.1989-0.0315-0.153-0.1728-0.34310.1850.25850.04330.04980.28710.0134-0.04440.2226-0.04190.254570.9421-13.441320.6664
891.061-0.1094-0.37232.2311.20510.99140.09080.3374-0.7132-0.0514-0.29220.35930.4505-0.01910.11560.49020.0031-0.05250.2798-0.01870.53967.3575-34.516126.5007
901.7838-0.0372-0.18020.947-0.47481.57690.02750.05-0.0139-0.044-0.0694-0.110.11140.09260.03880.25560.0418-0.02030.2182-0.02810.245778.894-10.411715.9453
911.6099-0.15130.65630.2809-0.15330.97370.1167-0.0137-0.08520.0464-0.0155-0.05660.0374-0.0569-0.08840.2826-0.0076-0.02260.2169-0.0650.276783.651611.370951.5021
921.5118-0.54240.79981.7494-0.28081.1213-0.0145-0.22820.13750.1652-0.09010.3351-0.0628-0.16690.0940.23660.01280.03910.2948-0.06850.293255.933623.313749.3766
932.3520.5723-0.52852.3372-0.72232.6354-0.01660.06630.2456-0.032-0.01630.3242-0.0599-0.25850.0010.2150.0226-0.04250.2587-0.08160.387348.068427.399535.9612
941.7499-0.66471.46890.9237-0.60431.12940.1687-0.2718-0.23290.0744-0.01820.1380.1395-0.2348-0.13670.2431-0.0490.00620.2541-0.01750.273166.50589.546153.5633
951.4277-0.67780.77130.0997-0.74712.43440.1351-0.027-0.0110.0488-0.12590.0573-0.02730.0739-0.01770.3068-0.0202-0.02530.2371-0.0320.300587.4439.224258.1885
961.22650.84880.07653.58420.20111.5237-0.0766-0.11410.34310.3802-0.33470.2369-0.3490.17290.37890.529-0.04040.00980.3134-0.02210.395879.07434.133852.8027
972.5176-1.14860.00220.5729-0.26381.82020.20160.1428-0.1304-0.1212-0.13490.01130.14170.0825-0.08540.2340.02580.00350.2045-0.04510.274492.391510.286843.9245
982.01910.3151-0.58060.2982-0.14370.62240.04130.05320.1771-0.0137-0.01530.0294-0.0236-0.1125-0.01130.21740.0492-0.01860.1927-0.0260.255229.1935-8.318110.0112
992.1012-0.56970.40321.264-0.52022.3384-0.05720.1158-0.264-0.23810.00680.23440.2764-0.29510.0330.26940.0213-0.03270.3178-0.12010.3796-1.1901-26.345717.8951
1001.52610.6789-0.63683.0649-0.00231.666-0.2419-0.37340.26080.42260.08520.1456-0.2215-0.19220.12680.28670.1293-0.01950.3646-0.11840.34081.1772-15.263333.233
1012.0210.5462-0.73571.5618-0.04232.3646-0.0425-0.1754-0.0755-0.0289-0.12870.2003-0.2424-0.14040.15220.22950.0811-0.04810.2539-0.10510.28966.4253-14.943525.8443
1021.46890.5778-0.79981.6369-0.69191.2393-0.02440.22490.353-0.15170.00550.0957-0.0719-0.3791-0.01650.23330.0633-0.02550.31770.01250.333518.5882-5.25784.2379
1032.17860.4137-0.68260.1320.07892.24180.05340.23630.2623-0.07570.01460.1564-0.1805-0.2057-0.08750.29230.0791-0.02250.25270.04350.374532.23360.7293-2.2402
1042.81140.91640.49240.3546-0.48633.63860.23060.15620.0093-0.2184-0.1337-0.02710.19730.0564-0.0870.20410.0259-0.00260.1573-0.03030.274938.8016-4.06328.8623
1050.44250.2628-0.23932.6042-0.41131.04340.0605-0.126-0.2596-0.3685-0.2753-0.43170.42630.05290.15710.3990.05930.02660.30320.01840.370830.785-23.40938.6723
1062.62740.8046-0.15030.2761-0.17031.95090.0956-0.19490.12130.1015-0.05070.0174-0.06310.0942-0.0350.23280.0251-0.01870.1605-0.0360.24543.1685-6.107217.5131
1071.5876-0.56210.08340.4574-0.0731.17880.11090.0614-0.1165-0.0499-0.03360.0982-0.0708-0.0655-0.06820.2333-0.0268-0.03590.19080.03450.3047102.8554-133.108948.7231
1081.113-1.46761.11171.6254-1.04110.8798-0.1133-0.1394-0.14860.19490.16010.19640.0105-0.1579-0.0230.28870.04140.02180.30070.08570.417478.6815-114.627746.9508
1092.5506-0.619-0.56131.205-0.44612.09250.01410.0059-0.2681-0.06410.06580.32250.0415-0.2463-0.09520.26210.0195-0.05010.28230.03210.425173.8723-111.880934.0267
1100.5765-0.0807-0.29862.0608-0.76351.73460.04690.0422-0.05560.1019-0.06280.135-0.1083-0.26850.04190.23560.0438-0.00780.28190.07620.439187.1277-130.811454.7176
1111.6215-0.57330.83990.24640.10842.1104-0.12460.03140.0024-0.02030.11090.21220.0094-0.07380.00310.2478-0.0343-0.01340.21950.08170.384597.1119-138.778762.6362
1123.2714-0.31430.00911.1418-0.28192.4277-0.15010.0589-0.0948-0.20610.23520.1251-0.1310.1339-0.04830.2578-0.0288-0.03820.20390.02550.315105.0749-141.641354.2848
1130.17720.5667-0.23273.1144-0.82021.03380.1924-0.00740.18330.2616-0.2344-0.1276-0.32270.15330.01110.3283-0.0401-0.03750.31960.07350.4169105.348-120.879649.4867
1141.7506-1.05180.16560.8751-0.08821.62650.17170.0322-0.0701-0.2481-0.0723-0.01560.1610.1185-0.10920.29490.0043-0.05340.27250.05330.3046111.3177-136.197141.4046
1150.77610.33420.34470.74770.31081.0791-0.07280.2721-0.0266-0.22380.09790.0626-0.0362-0.151-0.02890.32570.0071-0.02630.42730.05060.277247.1734-13.6877-36.7696
1161.76090.6777-0.29641.6675-0.00750.9232-0.21360.43710.0828-0.67170.23380.1788-0.03130.0498-0.02240.5642-0.1228-0.12050.58750.06540.317131.1693-22.8628-58.5139
1171.53150.96160.70651.23930.49660.861-0.08930.3812-0.0773-0.22960.122-0.0050.00810.0812-0.01450.3311-0.0164-0.02230.47240.07650.258654.3547-9.5197-43.1416
1181.9508-0.15650.9990.9220.0732.4826-0.12050.29250.1221-0.18820.1529-0.0119-0.04570.02520.01980.27620.0016-0.00340.33440.07460.268963.1736-3.937-32.2871
1191.5670.005-0.19681.21670.52712.8542-0.05720.11480.19950.02740.11090.16290.0539-0.0877-0.06380.29590.0474-0.05060.40090.11170.367155.1574-1.0848-24.0744
1201.58110.78180.18250.99980.73440.8460.0795-0.1306-0.37580.1626-0.1715-0.21870.2572-0.16680.08490.3852-0.0049-0.03790.40260.08750.359348.0055-21.183-26.4613
1211.638-0.0295-0.06220.89191.4792.2644-0.01130.00220.2146-0.1203-0.03170.1053-0.0736-0.22180.03310.25680.0238-0.0290.30660.05640.270741.6237-5.4984-18.6662
1220.53670.2714-0.02341.0875-0.10551.06230.06650.19260.0887-0.34810.0303-0.0329-0.16410.0107-0.08340.40770.10070.02620.3463-0.04220.3266120.971420.762727.7236
1230.81461.04850.34182.15610.76590.8626-0.17790.2329-0.0547-1.20760.2169-0.2654-0.07960.1106-0.03541.01130.06930.26150.57380.0040.4302133.960533.93996.2209
1240.7330.66360.09752.08030.32761.07710.14050.34170.1207-0.2729-0.01960.1517-0.17360.0257-0.09160.40660.1152-0.00090.3579-0.06650.2727114.938615.337920.979
1252.5903-0.1962-0.81220.4992-0.27041.62640.12650.1446-0.1013-0.2685-0.0599-0.0189-0.1556-0.0201-0.05960.34220.0867-0.04480.3049-0.12930.3428110.26917.472134.3015
1260.33540.3798-0.21851.9322-0.30420.68190.19130.01530.4015-0.082-0.09010.4195-0.4827-0.0277-0.11790.42630.06670.04420.3139-0.06270.4748118.655127.568737.826
1271.21620.3990.18720.6732-0.57231.91090.044-0.1001-0.0081-0.04960.078-0.1339-0.03990.1112-0.13160.26130.0182-0.00410.2934-0.07470.3379128.277614.468745.6228
1280.7999-0.1412-0.19620.55150.28310.75620.03830.1038-0.10110.10010.03430.01640.1174-0.0601-0.04670.308-0.0443-0.06280.2690.02610.270298.88946.2061-44.6573
1291.8420.2448-0.34941.85480.13161.51750.0772-0.04850.14590.1669-0.0547-0.0491-0.10190.1281-0.00940.3709-0.0369-0.01060.26510.04980.202898.462919.0794-24.8056
1301.5511-1.3294-0.6231.90460.37391.4519-0.2846-0.34670.18660.86860.2330.0259-0.12890.10060.04850.7899-0.0119-0.02410.46120.01630.33194.8427.4392-7.9834
1312.2132-0.4551-0.2991.5387-0.08711.5218-0.5296-0.73890.50011.48090.5368-0.4666-0.3584-0.0705-0.10211.11340.08350.00130.6105-0.08720.374886.076636.1003-0.2432
1321.5108-0.9857-0.39682.1387-0.16471.1242-0.6664-1.0199-0.23411.00490.61240.11750.1207-0.0838-0.08071.18340.21150.35860.70280.17380.239578.046126.70960.0707
1331.366-0.8406-0.28711.00880.36920.4553-0.2329-0.41-0.14020.82860.08850.3082-0.00850.0256-0.11430.76210.01390.13430.4260.09640.357681.641222.3429-7.7622
1342.003-1.4974-0.51421.77750.38310.93870.119-0.27180.27050.46140.0066-0.15070.03520.2099-0.02180.5375-0.0699-0.08660.37090.0590.2784104.22313.7094-18.383
1351.44640.3401-1.00681.2634-0.06541.60380.0436-0.1988-0.15550.327-0.0057-0.1833-0.06270.1385-0.04030.4054-0.0209-0.13320.30710.04930.3432113.06638.0938-29.2307
1362.42430.6827-0.5951.16610.5122.49410.08290.0571-0.07860.1459-0.02950.02350.0808-0.0018-0.03330.3371-0.0207-0.08340.24550.01540.2981105.2735.2608-37.3198
1371.62760.1765-0.07511.31751.50851.81370.18430.09940.1266-0.0043-0.2809-0.0985-0.2568-0.2814-0.00980.33270.014-0.03540.31220.04860.275298.621614.6095-38.2
1380.6753-0.02790.17073.6016-1.35420.94040.17320.54470.7821-0.3067-0.3374-0.4972-0.33260.36590.06720.5272-0.03090.01260.47530.11760.555997.563635.8838-31.8208
1391.7750.1143-0.40770.76240.95072.40720.05050.1895-0.15240.05910.01080.04050.1743-0.1739-0.0580.2475-0.0093-0.06330.22620.02380.22591.480610.1467-42.9549
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 7 through 82 )A7 - 82
2X-RAY DIFFRACTION2chain 'A' and (resid 83 through 155 )A83 - 155
3X-RAY DIFFRACTION3chain 'A' and (resid 156 through 215 )A156 - 215
4X-RAY DIFFRACTION4chain 'A' and (resid 216 through 260 )A216 - 260
5X-RAY DIFFRACTION5chain 'A' and (resid 261 through 321 )A261 - 321
6X-RAY DIFFRACTION6chain 'A' and (resid 322 through 348 )A322 - 348
7X-RAY DIFFRACTION7chain 'A' and (resid 349 through 372 )A349 - 372
8X-RAY DIFFRACTION8chain 'A' and (resid 373 through 438 )A373 - 438
9X-RAY DIFFRACTION9chain 'A' and (resid 439 through 478 )A439 - 478
10X-RAY DIFFRACTION10chain 'B' and (resid 7 through 82 )B7 - 82
11X-RAY DIFFRACTION11chain 'B' and (resid 83 through 155 )B83 - 155
12X-RAY DIFFRACTION12chain 'B' and (resid 156 through 233 )B156 - 233
13X-RAY DIFFRACTION13chain 'B' and (resid 234 through 260 )B234 - 260
14X-RAY DIFFRACTION14chain 'B' and (resid 261 through 321 )B261 - 321
15X-RAY DIFFRACTION15chain 'B' and (resid 322 through 348 )B322 - 348
16X-RAY DIFFRACTION16chain 'B' and (resid 349 through 372 )B349 - 372
17X-RAY DIFFRACTION17chain 'B' and (resid 373 through 438 )B373 - 438
18X-RAY DIFFRACTION18chain 'B' and (resid 439 through 480 )B439 - 480
19X-RAY DIFFRACTION19chain 'C' and (resid 7 through 82 )C7 - 82
20X-RAY DIFFRACTION20chain 'C' and (resid 83 through 186 )C83 - 186
21X-RAY DIFFRACTION21chain 'C' and (resid 187 through 215 )C187 - 215
22X-RAY DIFFRACTION22chain 'C' and (resid 216 through 260 )C216 - 260
23X-RAY DIFFRACTION23chain 'C' and (resid 261 through 297 )C261 - 297
24X-RAY DIFFRACTION24chain 'C' and (resid 298 through 360 )C298 - 360
25X-RAY DIFFRACTION25chain 'C' and (resid 361 through 438 )C361 - 438
26X-RAY DIFFRACTION26chain 'C' and (resid 439 through 478 )C439 - 478
27X-RAY DIFFRACTION27chain 'D' and (resid 7 through 82 )D7 - 82
28X-RAY DIFFRACTION28chain 'D' and (resid 83 through 297 )D83 - 297
29X-RAY DIFFRACTION29chain 'D' and (resid 298 through 372 )D298 - 372
30X-RAY DIFFRACTION30chain 'D' and (resid 373 through 478 )D373 - 478
31X-RAY DIFFRACTION31chain 'E' and (resid 7 through 43 )E7 - 43
32X-RAY DIFFRACTION32chain 'E' and (resid 44 through 82 )E44 - 82
33X-RAY DIFFRACTION33chain 'E' and (resid 83 through 125 )E83 - 125
34X-RAY DIFFRACTION34chain 'E' and (resid 126 through 155 )E126 - 155
35X-RAY DIFFRACTION35chain 'E' and (resid 156 through 186 )E156 - 186
36X-RAY DIFFRACTION36chain 'E' and (resid 187 through 215 )E187 - 215
37X-RAY DIFFRACTION37chain 'E' and (resid 216 through 260 )E216 - 260
38X-RAY DIFFRACTION38chain 'E' and (resid 261 through 321 )E261 - 321
39X-RAY DIFFRACTION39chain 'E' and (resid 322 through 348 )E322 - 348
40X-RAY DIFFRACTION40chain 'E' and (resid 349 through 372 )E349 - 372
41X-RAY DIFFRACTION41chain 'E' and (resid 373 through 438 )E373 - 438
42X-RAY DIFFRACTION42chain 'E' and (resid 439 through 478 )E439 - 478
43X-RAY DIFFRACTION43chain 'F' and (resid 7 through 82 )F7 - 82
44X-RAY DIFFRACTION44chain 'F' and (resid 83 through 125 )F83 - 125
45X-RAY DIFFRACTION45chain 'F' and (resid 126 through 155 )F126 - 155
46X-RAY DIFFRACTION46chain 'F' and (resid 156 through 186 )F156 - 186
47X-RAY DIFFRACTION47chain 'F' and (resid 187 through 215 )F187 - 215
48X-RAY DIFFRACTION48chain 'F' and (resid 216 through 260 )F216 - 260
49X-RAY DIFFRACTION49chain 'F' and (resid 261 through 297 )F261 - 297
50X-RAY DIFFRACTION50chain 'F' and (resid 298 through 321 )F298 - 321
51X-RAY DIFFRACTION51chain 'F' and (resid 322 through 348 )F322 - 348
52X-RAY DIFFRACTION52chain 'F' and (resid 349 through 372 )F349 - 372
53X-RAY DIFFRACTION53chain 'F' and (resid 373 through 438 )F373 - 438
54X-RAY DIFFRACTION54chain 'F' and (resid 439 through 478 )F439 - 478
55X-RAY DIFFRACTION55chain 'G' and (resid 7 through 43 )G7 - 43
56X-RAY DIFFRACTION56chain 'G' and (resid 44 through 125 )G44 - 125
57X-RAY DIFFRACTION57chain 'G' and (resid 126 through 161 )G126 - 161
58X-RAY DIFFRACTION58chain 'G' and (resid 162 through 215 )G162 - 215
59X-RAY DIFFRACTION59chain 'G' and (resid 216 through 260 )G216 - 260
60X-RAY DIFFRACTION60chain 'G' and (resid 261 through 321 )G261 - 321
61X-RAY DIFFRACTION61chain 'G' and (resid 322 through 348 )G322 - 348
62X-RAY DIFFRACTION62chain 'G' and (resid 349 through 372 )G349 - 372
63X-RAY DIFFRACTION63chain 'G' and (resid 373 through 438 )G373 - 438
64X-RAY DIFFRACTION64chain 'G' and (resid 439 through 478 )G439 - 478
65X-RAY DIFFRACTION65chain 'H' and (resid 7 through 82 )H7 - 82
66X-RAY DIFFRACTION66chain 'H' and (resid 83 through 125 )H83 - 125
67X-RAY DIFFRACTION67chain 'H' and (resid 126 through 155 )H126 - 155
68X-RAY DIFFRACTION68chain 'H' and (resid 156 through 215 )H156 - 215
69X-RAY DIFFRACTION69chain 'H' and (resid 216 through 260 )H216 - 260
70X-RAY DIFFRACTION70chain 'H' and (resid 261 through 321 )H261 - 321
71X-RAY DIFFRACTION71chain 'H' and (resid 322 through 372 )H322 - 372
72X-RAY DIFFRACTION72chain 'H' and (resid 373 through 438 )H373 - 438
73X-RAY DIFFRACTION73chain 'H' and (resid 439 through 478 )H439 - 478
74X-RAY DIFFRACTION74chain 'I' and (resid 7 through 82 )I7 - 82
75X-RAY DIFFRACTION75chain 'I' and (resid 83 through 199 )I83 - 199
76X-RAY DIFFRACTION76chain 'I' and (resid 200 through 260 )I200 - 260
77X-RAY DIFFRACTION77chain 'I' and (resid 261 through 321 )I261 - 321
78X-RAY DIFFRACTION78chain 'I' and (resid 322 through 348 )I322 - 348
79X-RAY DIFFRACTION79chain 'I' and (resid 349 through 372 )I349 - 372
80X-RAY DIFFRACTION80chain 'I' and (resid 373 through 438 )I373 - 438
81X-RAY DIFFRACTION81chain 'I' and (resid 439 through 478 )I439 - 478
82X-RAY DIFFRACTION82chain 'J' and (resid 7 through 82 )J7 - 82
83X-RAY DIFFRACTION83chain 'J' and (resid 83 through 186 )J83 - 186
84X-RAY DIFFRACTION84chain 'J' and (resid 187 through 215 )J187 - 215
85X-RAY DIFFRACTION85chain 'J' and (resid 216 through 260 )J216 - 260
86X-RAY DIFFRACTION86chain 'J' and (resid 261 through 297 )J261 - 297
87X-RAY DIFFRACTION87chain 'J' and (resid 298 through 348 )J298 - 348
88X-RAY DIFFRACTION88chain 'J' and (resid 349 through 372 )J349 - 372
89X-RAY DIFFRACTION89chain 'J' and (resid 373 through 438 )J373 - 438
90X-RAY DIFFRACTION90chain 'J' and (resid 439 through 478 )J439 - 478
91X-RAY DIFFRACTION91chain 'K' and (resid 7 through 82 )K7 - 82
92X-RAY DIFFRACTION92chain 'K' and (resid 83 through 125 )K83 - 125
93X-RAY DIFFRACTION93chain 'K' and (resid 126 through 186 )K126 - 186
94X-RAY DIFFRACTION94chain 'K' and (resid 187 through 297 )K187 - 297
95X-RAY DIFFRACTION95chain 'K' and (resid 298 through 372 )K298 - 372
96X-RAY DIFFRACTION96chain 'K' and (resid 373 through 438 )K373 - 438
97X-RAY DIFFRACTION97chain 'K' and (resid 439 through 478 )K439 - 478
98X-RAY DIFFRACTION98chain 'L' and (resid 7 through 103 )L7 - 103
99X-RAY DIFFRACTION99chain 'L' and (resid 104 through 161 )L104 - 161
100X-RAY DIFFRACTION100chain 'L' and (resid 162 through 186 )L162 - 186
101X-RAY DIFFRACTION101chain 'L' and (resid 187 through 215 )L187 - 215
102X-RAY DIFFRACTION102chain 'L' and (resid 216 through 260 )L216 - 260
103X-RAY DIFFRACTION103chain 'L' and (resid 261 through 335 )L261 - 335
104X-RAY DIFFRACTION104chain 'L' and (resid 336 through 360 )L336 - 360
105X-RAY DIFFRACTION105chain 'L' and (resid 361 through 438 )L361 - 438
106X-RAY DIFFRACTION106chain 'L' and (resid 439 through 478 )L439 - 478
107X-RAY DIFFRACTION107chain 'M' and (resid 7 through 82 )M7 - 82
108X-RAY DIFFRACTION108chain 'M' and (resid 83 through 125 )M83 - 125
109X-RAY DIFFRACTION109chain 'M' and (resid 126 through 215 )M126 - 215
110X-RAY DIFFRACTION110chain 'M' and (resid 216 through 260 )M216 - 260
111X-RAY DIFFRACTION111chain 'M' and (resid 261 through 321 )M261 - 321
112X-RAY DIFFRACTION112chain 'M' and (resid 322 through 348 )M322 - 348
113X-RAY DIFFRACTION113chain 'M' and (resid 349 through 438 )M349 - 438
114X-RAY DIFFRACTION114chain 'M' and (resid 439 through 478 )M439 - 478
115X-RAY DIFFRACTION115chain 'N' and (resid 7 through 125 )N7 - 125
116X-RAY DIFFRACTION116chain 'N' and (resid 126 through 215 )N126 - 215
117X-RAY DIFFRACTION117chain 'N' and (resid 216 through 260 )N216 - 260
118X-RAY DIFFRACTION118chain 'N' and (resid 261 through 321 )N261 - 321
119X-RAY DIFFRACTION119chain 'N' and (resid 322 through 348 )N322 - 348
120X-RAY DIFFRACTION120chain 'N' and (resid 349 through 438 )N349 - 438
121X-RAY DIFFRACTION121chain 'N' and (resid 439 through 478 )N439 - 478
122X-RAY DIFFRACTION122chain 'O' and (resid 7 through 125 )O7 - 125
123X-RAY DIFFRACTION123chain 'O' and (resid 126 through 215 )O126 - 215
124X-RAY DIFFRACTION124chain 'O' and (resid 216 through 260 )O216 - 260
125X-RAY DIFFRACTION125chain 'O' and (resid 261 through 348 )O261 - 348
126X-RAY DIFFRACTION126chain 'O' and (resid 349 through 438 )O349 - 438
127X-RAY DIFFRACTION127chain 'O' and (resid 439 through 478 )O439 - 478
128X-RAY DIFFRACTION128chain 'P' and (resid 7 through 43 )P7 - 43
129X-RAY DIFFRACTION129chain 'P' and (resid 44 through 82 )P44 - 82
130X-RAY DIFFRACTION130chain 'P' and (resid 83 through 125 )P83 - 125
131X-RAY DIFFRACTION131chain 'P' and (resid 126 through 155 )P126 - 155
132X-RAY DIFFRACTION132chain 'P' and (resid 156 through 186 )P156 - 186
133X-RAY DIFFRACTION133chain 'P' and (resid 187 through 215 )P187 - 215
134X-RAY DIFFRACTION134chain 'P' and (resid 216 through 260 )P216 - 260
135X-RAY DIFFRACTION135chain 'P' and (resid 261 through 321 )P261 - 321
136X-RAY DIFFRACTION136chain 'P' and (resid 322 through 348 )P322 - 348
137X-RAY DIFFRACTION137chain 'P' and (resid 349 through 372 )P349 - 372
138X-RAY DIFFRACTION138chain 'P' and (resid 373 through 438 )P373 - 438
139X-RAY DIFFRACTION139chain 'P' and (resid 439 through 478 )P439 - 478

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