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- PDB-7r3a: Crystal structure of S-adenosyl-L-homocysteine hydrolase from Met... -

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Basic information

Entry
Database: PDB / ID: 7r3a
TitleCrystal structure of S-adenosyl-L-homocysteine hydrolase from Methanococcus maripaludis in complex with inosine
ComponentsS-inosyl-L-homocysteine hydrolase
KeywordsHYDROLASE / Complex / S-adenosyl-L-homocysteine (SAH) / S-adenosyl-L-methionine (SAM)
Function / homology
Function and homology information


S-inosyl-L-homocysteine hydrolase / trialkylsulfonium hydrolase activity / S-adenosylmethionine biosynthetic process / one-carbon metabolic process / cytoplasm
Similarity search - Function
Adenosylhomocysteinase-like / S-adenosyl-L-homocysteine hydrolase, conserved site / Adenosylhomocysteinase-like superfamily / S-adenosyl-L-homocysteine hydrolase, NAD binding domain / S-adenosyl-L-homocysteine hydrolase / S-adenosyl-L-homocysteine hydrolase signature 1. / S-adenosyl-L-homocysteine hydrolase signature 2. / S-adenosyl-L-homocysteine hydrolase / S-adenosyl-L-homocysteine hydrolase, NAD binding domain / S-adenosyl-L-homocysteine hydrolase, NAD binding domain / NAD(P)-binding domain superfamily
Similarity search - Domain/homology
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / INOSINE / S-inosyl-L-homocysteine hydrolase
Similarity search - Component
Biological speciesMethanococcus maripaludis (archaea)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.53 Å
AuthorsSaleem-Batcha, R. / Popadic, D. / Andexer, J.N.
Funding support Germany, 2items
OrganizationGrant numberCountry
German Research Foundation (DFG)235777276/RTG1976 Germany
European Research Council (ERC)ERC project 716966 Germany
CitationJournal: To Be Published
Title: Crystal structure of S-adenosyl-L-homocysteine hydrolase from Pyrococcus furiosus in complex with inosine
Authors: Saleem-Batcha, R. / Popadic, D. / Andexer, J.N.
History
DepositionFeb 6, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Feb 15, 2023Provider: repository / Type: Initial release
Revision 1.1Feb 7, 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

Downloads & links

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Assembly

Deposited unit
A: S-inosyl-L-homocysteine hydrolase
B: S-inosyl-L-homocysteine hydrolase
C: S-inosyl-L-homocysteine hydrolase
D: S-inosyl-L-homocysteine hydrolase
E: S-inosyl-L-homocysteine hydrolase
F: S-inosyl-L-homocysteine hydrolase
G: S-inosyl-L-homocysteine hydrolase
H: S-inosyl-L-homocysteine hydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)393,50132
Polymers384,4948
Non-polymers9,00724
Water1,69394
1
A: S-inosyl-L-homocysteine hydrolase
E: S-inosyl-L-homocysteine hydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)98,3758
Polymers96,1242
Non-polymers2,2526
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: S-inosyl-L-homocysteine hydrolase
D: S-inosyl-L-homocysteine hydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)98,3758
Polymers96,1242
Non-polymers2,2526
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: S-inosyl-L-homocysteine hydrolase
H: S-inosyl-L-homocysteine hydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)98,3758
Polymers96,1242
Non-polymers2,2526
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
F: S-inosyl-L-homocysteine hydrolase
G: S-inosyl-L-homocysteine hydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)98,3758
Polymers96,1242
Non-polymers2,2526
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)65.775, 328.867, 85.094
Angle α, β, γ (deg.)90.000, 107.230, 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 22 through 37 or resid 39...
21(chain C and (resid 22 through 37 or resid 39...
31(chain E and (resid 22 through 37 or resid 39...
41(chain H and (resid 22 through 37 or resid 39...
12(chain B and (resid 22 through 274 or resid 276...
22(chain F and (resid 22 through 274 or resid 276...
13(chain D and (resid 22 through 87 or resid 89...
23(chain G and (resid 22 through 87 or resid 89...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111SERSERMETMET(chain A and (resid 22 through 37 or resid 39...AA22 - 3722 - 37
121TRPTRPASNASN(chain A and (resid 22 through 37 or resid 39...AA39 - 12239 - 122
131GLUGLUMETMET(chain A and (resid 22 through 37 or resid 39...AA124 - 274124 - 274
141GLUGLULEULEU(chain A and (resid 22 through 37 or resid 39...AA276 - 294276 - 294
151METMETSERSER(chain A and (resid 22 through 37 or resid 39...AA296 - 327296 - 327
161SERSERTYRTYR(chain A and (resid 22 through 37 or resid 39...AA329 - 399329 - 399
171GLNGLNGLNGLN(chain A and (resid 22 through 37 or resid 39...AA401 - 424401 - 424
181LYSLYSASPASP(chain A and (resid 22 through 37 or resid 39...AA426 - 430426 - 430
191NOSNOSPG4PG4(chain A and (resid 22 through 37 or resid 39...AI - K501 - 503
211SERSERMETMET(chain C and (resid 22 through 37 or resid 39...CC22 - 3722 - 37
221TRPTRPASNASN(chain C and (resid 22 through 37 or resid 39...CC39 - 12239 - 122
231GLUGLUMETMET(chain C and (resid 22 through 37 or resid 39...CC124 - 274124 - 274
241GLUGLULEULEU(chain C and (resid 22 through 37 or resid 39...CC276 - 294276 - 294
251SERSERLYSLYS(chain C and (resid 22 through 37 or resid 39...CC22 - 43222 - 432
261SERSERTYRTYR(chain C and (resid 22 through 37 or resid 39...CC329 - 399329 - 399
271GLNGLNGLNGLN(chain C and (resid 22 through 37 or resid 39...CC401 - 424401 - 424
281LYSLYSASPASP(chain C and (resid 22 through 37 or resid 39...CC426 - 430426 - 430
291NOSNOSPG4PG4(chain C and (resid 22 through 37 or resid 39...CO - Q501 - 503
311SERSERMETMET(chain E and (resid 22 through 37 or resid 39...EE22 - 3722 - 37
321TRPTRPASNASN(chain E and (resid 22 through 37 or resid 39...EE39 - 12239 - 122
331GLUGLUMETMET(chain E and (resid 22 through 37 or resid 39...EE124 - 274124 - 274
341GLUGLULEULEU(chain E and (resid 22 through 37 or resid 39...EE276 - 294276 - 294
351METMETSERSER(chain E and (resid 22 through 37 or resid 39...EE296 - 327296 - 327
361SERSERTYRTYR(chain E and (resid 22 through 37 or resid 39...EE329 - 399329 - 399
371GLNGLNGLNGLN(chain E and (resid 22 through 37 or resid 39...EE401 - 424401 - 424
381LYSLYSASPASP(chain E and (resid 22 through 37 or resid 39...EE426 - 430426 - 430
391PG4PG4NADNAD(chain E and (resid 22 through 37 or resid 39...EU - W501 - 503
411SERSERMETMET(chain H and (resid 22 through 37 or resid 39...HH22 - 3722 - 37
421TRPTRPASNASN(chain H and (resid 22 through 37 or resid 39...HH39 - 12239 - 122
431GLUGLUMETMET(chain H and (resid 22 through 37 or resid 39...HH124 - 274124 - 274
441GLUGLULEULEU(chain H and (resid 22 through 37 or resid 39...HH276 - 294276 - 294
451SERSERLYSLYS(chain H and (resid 22 through 37 or resid 39...HH22 - 43222 - 432
461SERSERTYRTYR(chain H and (resid 22 through 37 or resid 39...HH329 - 399329 - 399
471GLNGLNGLNGLN(chain H and (resid 22 through 37 or resid 39...HH401 - 424401 - 424
481LYSLYSASPASP(chain H and (resid 22 through 37 or resid 39...HH426 - 430426 - 430
491PG4PG4NADNAD(chain H and (resid 22 through 37 or resid 39...HDA - FA501 - 503
112SERSERMETMET(chain B and (resid 22 through 274 or resid 276...BB22 - 27422 - 274
122GLUGLUSERSER(chain B and (resid 22 through 274 or resid 276...BB276 - 327276 - 327
132SERSERGLYGLY(chain B and (resid 22 through 274 or resid 276...BB329 - 388329 - 388
142LEULEUTYRTYR(chain B and (resid 22 through 274 or resid 276...BB390 - 399390 - 399
152GLNGLNLYSLYS(chain B and (resid 22 through 274 or resid 276...BB401 - 432401 - 432
162NOSNOSNADNAD(chain B and (resid 22 through 274 or resid 276...BL - M501 - 502
212SERSERMETMET(chain F and (resid 22 through 274 or resid 276...FF22 - 27422 - 274
222GLUGLUSERSER(chain F and (resid 22 through 274 or resid 276...FF276 - 327276 - 327
232SERSERGLYGLY(chain F and (resid 22 through 274 or resid 276...FF329 - 388329 - 388
242LEULEUTYRTYR(chain F and (resid 22 through 274 or resid 276...FF390 - 399390 - 399
252GLNGLNLYSLYS(chain F and (resid 22 through 274 or resid 276...FF401 - 432401 - 432
262PG4PG4NOSNOS(chain F and (resid 22 through 274 or resid 276...FX - Y501 - 502
113SERSERALAALA(chain D and (resid 22 through 87 or resid 89...DD22 - 8722 - 87
123ILEILEGLYGLY(chain D and (resid 22 through 87 or resid 89...DD89 - 16089 - 160
133ILEILELEULEU(chain D and (resid 22 through 87 or resid 89...DD162 - 294162 - 294
143METMETTRPTRP(chain D and (resid 22 through 87 or resid 89...DD296 - 431296 - 431
153NOSNOSNADNAD(chain D and (resid 22 through 87 or resid 89...DR - S501 - 502
213SERSERALAALA(chain G and (resid 22 through 87 or resid 89...GG22 - 8722 - 87
223ILEILEGLYGLY(chain G and (resid 22 through 87 or resid 89...GG89 - 16089 - 160
233ILEILELEULEU(chain G and (resid 22 through 87 or resid 89...GG162 - 294162 - 294
243SERSERLYSLYS(chain G and (resid 22 through 87 or resid 89...GG22 - 43222 - 432

NCS ensembles :
ID
1
2
3

NCS oper:
IDCodeMatrixVector
1given(-0.957687307775, 0.28736359944, 0.0160369025605), (0.287083731804, 0.949826173666, 0.12414979159), (0.0204438611843, 0.123500613502, -0.992133885625)28.0329498761, 0.581293188169, 101.549244552
2given(-0.9305870042, -0.034843715258, 0.364408758294), (-0.0337759824582, -0.98304094818, -0.180248931234), (0.364509273714, -0.180045576755, 0.913628250257)-8.91844448409, 49.1463575309, 6.3245716094
3given(0.889137919729, -0.255177603422, -0.379892287907), (-0.250970608006, -0.966038971079, 0.0615017095133), (-0.38268461377, 0.0406582964162, -0.922983959403)50.7663793107, 45.2171486314, 101.635134045
4given(-0.935721238562, 0.350347952801, 0.0410131158571), (0.348815594997, 0.901737953587, 0.255335747101), (0.0524732731104, 0.253229095937, -0.965982184401)2.80973719398, -13.1469294695, 47.716109879
5given(-0.934399907668, 0.353255015713, 0.0459097639266), (0.352944801118, 0.9006214973, 0.253595910782), (0.0482367071197, 0.253163608118, -0.966220165185)2.20553871166, -12.9440988418, 47.8478620781

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Components

#1: Protein
S-inosyl-L-homocysteine hydrolase / SIHH


Mass: 48061.809 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Methanococcus maripaludis (archaea) / Strain: S2 / LL / Gene: ahcY, MMP0920 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: Q6LYR8, S-inosyl-L-homocysteine hydrolase
#2: Chemical
ChemComp-NOS / INOSINE / Inosine


Mass: 268.226 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C10H12N4O5 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE / Nicotinamide adenine dinucleotide


Mass: 663.425 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C21H27N7O14P2 / Feature type: SUBJECT OF INVESTIGATION / Comment: NAD*YM
#4: Chemical
ChemComp-PG4 / TETRAETHYLENE GLYCOL / Polyethylene glycol


Mass: 194.226 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 94 / 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: 2.29 Å3/Da / Density % sol: 46.2 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop / pH: 8 / Details: 28% (w/v) PEG 3350,100 mM MMT buffer pH 8.0

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Mar 13, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.53→48.76 Å / Num. obs: 111512 / % possible obs: 97.5 % / Redundancy: 3.6 % / Biso Wilson estimate: 47.75 Å2 / CC1/2: 0.98 / Rmerge(I) obs: 0.19 / Net I/σ(I): 5.9
Reflection shellResolution: 2.53→2.67 Å / Num. unique obs: 16348 / CC1/2: 0.4

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Processing

Software
NameVersionClassification
PHENIX1.19.1_4122refinement
XDSdata reduction
SCALAdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1V8B

1v8b


Resolution: 2.53→47.86 Å / SU ML: 0.36 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 29.28 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2428 5569 5 %
Rwork0.1882 105754 -
obs0.1909 111323 97.38 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 152.16 Å2 / Biso mean: 70.1313 Å2 / Biso min: 24.53 Å2
Refinement stepCycle: final / Resolution: 2.53→47.86 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms25440 0 608 94 26142
Biso mean--64.67 53.96 -
Num. residues----3288
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A4896X-RAY DIFFRACTION4.644TORSIONAL
12C4896X-RAY DIFFRACTION4.644TORSIONAL
13E4896X-RAY DIFFRACTION4.644TORSIONAL
14H4896X-RAY DIFFRACTION4.644TORSIONAL
21B2473X-RAY DIFFRACTION4.644TORSIONAL
22F2473X-RAY DIFFRACTION4.644TORSIONAL
31D2483X-RAY DIFFRACTION4.644TORSIONAL
32G2483X-RAY DIFFRACTION4.644TORSIONAL
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 (%)
2.53-2.560.36681830.29293467365098
2.56-2.590.34911890.28823579376898
2.59-2.620.36371860.27943535372198
2.62-2.650.32711880.28893562375098
2.65-2.690.35211830.25983485366898
2.69-2.730.32571890.25113592378198
2.73-2.760.33171870.24813544373198
2.76-2.810.29221840.24113493367798
2.81-2.850.31731920.24833635382798
2.85-2.90.31731800.25763423360397
2.9-2.950.31341740.26123301347591
2.95-30.32651750.27933324349991
3-3.060.37591880.26823572376099
3.06-3.120.28681880.25593570375898
3.12-3.190.28681870.22593555374299
3.19-3.260.26341900.20753618380899
3.26-3.340.24871870.20863540372798
3.34-3.430.2961890.20293594378399
3.43-3.530.25261890.19513592378199
3.53-3.650.24521900.18843599378999
3.65-3.780.26641860.18833535372199
3.78-3.930.21621890.16183584377398
3.93-4.110.22691880.15913563375198
4.11-4.320.19451730.14283295346891
4.32-4.60.17171830.13043466364996
4.6-4.950.16891880.12983605379399
4.95-5.450.16431900.14493591378199
5.45-6.230.25551880.16643578376699
6.24-7.850.23281880.17063570375898
7.85-47.860.16511780.14833387356592
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)
10.2120.91340.69956.28951.11793.22470.1915-0.41971.0910.0763-0.0168-0.1164-0.6017-0.1662-0.18120.39860.03920.12190.4492-0.00870.924-5.125654.510326.0866
22.58140.750.43223.20982.13366.47060.243-0.76680.75920.8371-0.17250.2507-0.4319-0.6294-0.09920.57340.04510.09670.4838-0.12350.5353-8.703745.371440.4466
31.78071.32690.37253.3865-1.09573.09630.2096-0.18581.08890.54650.1132-0.1031-0.63930.0805-0.29510.431-0.00920.07170.4117-0.16030.83360.946252.180933.4448
42.37940.49210.46974.96010.11272.9060.1377-0.7210.83020.7934-0.2066-0.6728-0.28890.32830.12860.5212-0.0711-0.10490.6213-0.1620.660610.945643.96743.4146
53.48680.39042.10162.63221.19786.6542-0.0742-0.7982-0.20990.592-0.036-0.29650.17140.61840.22880.3969-0.0454-0.01990.52680.02650.36153.414531.282639.3874
61.48810.1560.12231.7615-0.27381.5690.21850.2710.1042-0.0856-0.1393-0.34980.14510.1651-0.05180.27070.07550.00760.3424-0.00890.45477.589826.224217.3223
73.0268-0.3401-0.7852.4468-0.37143.5895-0.02160.1663-0.17880.0413-0.1375-0.89070.29090.81110.07450.25930.0550.00620.43460.02850.705920.79530.623616.581
83.46820.3761-0.75881.6848-0.22431.86650.1263-0.03080.90130.0481-0.0493-0.4089-0.18430.3695-0.06320.27270.0130.06090.3880.00280.702917.813642.033617.4113
92.8490.54150.42742.99580.44651.97190.2041-0.6977-0.28270.6087-0.07710.25320.2304-0.1162-0.07780.40730.01570.06470.44710.05610.3909-9.92826.886940.6582
100.26890.1033-1.00732.94550.2763.8842-0.11170.65330.0726-0.7292-0.1185-0.170.16280.25290.22010.4853-0.0270.05050.6660.05840.43911.727896.537343.2067
112.3968-0.75870.5453.5773-0.10712.98750.17371.0352-0.6404-0.8632-0.23970.32810.455-0.04530.07390.5808-0.0444-0.00130.7334-0.19250.48116.241184.600545.5439
123.13180.17971.05233.42541.39423.7943-0.29640.8467-0.6551-0.42730.15550.80240.5513-0.62280.15820.5343-0.1246-0.02950.6099-0.15040.7901-4.777374.48253.5356
132.1134-0.6170.25372.5413-0.2671.319-0.28520.1204-0.25180.27850.36220.28920.1237-0.1257-0.07440.24820.00610.05730.30020.04730.33750.309193.824570.1832
143.4859-1.0156-0.08182.9547-0.21112.1225-0.18180.4379-0.2675-0.14730.26990.9289-0.0052-0.4897-0.09350.2673-0.0286-0.04380.46770.0890.58-12.4291101.713161.7163
152.63550.18840.36721.436-0.32562.1796-0.17510.1754-0.71540.09940.0957-0.09870.6140.14150.04320.4320.06230.11250.3584-0.03910.610516.644876.500566.9005
160.9040.50430.80383.7256-1.70632.05660.24580.54921.16890.0511-0.2550.014-0.17110.27990.0070.43950.0290.09410.7010.3140.926249.964554.00482.6064
170.02130.19270.10032.0953-0.1530.82620.37240.630.5426-0.74910.2377-0.7513-0.11090.9006-0.36720.70030.08150.26881.34370.33720.657850.982945.861167.2541
180.2080.51440.24621.53520.11351.2031-0.07830.79210.8388-0.37530.0656-0.115-0.39710.19940.04530.58670.06130.11550.96310.53281.022743.658654.442575.2403
190.5427-0.53940.12252.11340.93510.6784-0.00810.58450.3535-0.5003-0.17170.2128-0.35220.22110.16050.74760.22680.0911.32940.71211.196933.902855.799367.9721
200.117-0.1498-0.14182.6792-1.72691.7186-0.15471.61480.7281-0.75660.08950.0048-0.4149-0.08020.05690.75080.12460.03051.35980.43690.814230.123446.97862.0012
210.441-0.22940.97640.8776-1.12082.59040.17671.13120.2289-0.98060.1495-0.02870.1195-0.1606-0.29210.74750.15190.09571.09710.15650.420736.125335.671967.3369
221.70190.09520.33891.87290.011.08380.14960.43480.3323-0.2482-0.11940.20960.08430.1032-0.06860.29040.0801-0.01680.43110.03550.468729.481829.690888.1875
233.49620.033-1.40392.745-0.09982.05030.00840.52340.3496-0.15620.09480.66360.1817-0.3282-0.11350.25720.0776-0.00820.42820.09270.591118.169137.518989.6527
243.5462-0.668-0.0132.08680.44391.12150.08910.43490.8639-0.2871-0.11550.0682-0.2464-0.17730.00850.34590.04790.00220.43540.19810.764824.23347.578590.2955
251.41430.1756-1.42532.0683-0.68854.81730.11960.79720.2673-0.65990.0614-0.24820.14310.2229-0.11850.52760.1170.11670.88460.14240.483345.982339.583466.8582
260.8490.24340.18111.67910.11630.29660.02090.754-0.2275-0.66990.1375-0.21340.23750.3405-0.14810.77810.20020.15031.1191-0.05960.528947.324423.232363.7568
270.9575-0.09641.15713.6855-1.76835.0828-0.25980.79210.7488-0.4540.03660.115-0.1742-0.30140.15870.3969-0.0039-0.11570.65050.29960.8726-3.0264120.876349.3333
281.9547-0.2848-0.33332.8828-0.17731.5543-0.11360.42731.1470.01020.1253-0.233-0.5511-0.06890.00380.4022-0.0094-0.10760.46050.18450.934610.4537126.738361.6906
292.9031-0.6769-0.02852.4429-0.63782.2089-0.26750.42650.7526-0.0537-0.0025-0.5804-0.17070.33790.28150.2914-0.0348-0.07610.4820.13280.614625.2669111.327857.6228
301.1470.868-0.13517.64360.4861.94020.08970.01121.0674-0.0763-0.10550.1592-0.6453-0.4303-0.00920.53180.068-0.12760.4360.14491.00770.9226132.748666.9989
312.06570.4646-0.55251.7001-0.69782.4357-0.128-0.48920.99751.19410.4466-0.2991-0.44740.1295-0.27020.86640.2727-0.20420.5663-0.16491.032-0.3184132.151583.6096
320.25080.11970.17093.0657-0.30520.8502-0.10.0179-0.7389-0.65410.1762-0.25820.83460.1626-0.1471.06360.2374-0.24910.5483-0.15971.25173.2146-15.644617.8871
331.7714-0.1149-0.00162.39430.35092.32330.1901-0.3721-0.91810.271-0.0163-0.15260.87830.2252-0.1380.7030.0569-0.23630.44060.0970.89040.7193-8.577134.8965
342.1550.70910.332.11480.13592.2240.2246-0.006-0.6363-0.0579-0.04960.52270.4419-0.2009-0.16280.3595-0.0013-0.08140.28270.00330.6785-17.01988.894421.3939
352.4072-0.4998-0.24551.28160.2060.74060.10380.1986-0.93040.02390.08170.26870.29710.0358-0.17850.57580.0251-0.15420.3292-0.01760.825-7.0446-2.038324.1918
361.92190.7777-1.16541.7071-0.36171.63190.0823-0.48610.03430.4833-0.1501-0.4870.09960.60210.04730.47210.0909-0.21880.5365-0.03230.671216.020113.731134.9171
370.11930.1803-0.29140.2841-0.52491.56850.1836-0.45540.08170.4962-0.12450.2138-0.34450.0352-0.05551.73130.8540.50831.240.22390.285928.755488.797432.0473
380.6146-0.66140.35531.206-0.20980.766-0.2635-1.1343-0.14831.0060.310.82320.2897-0.1581-0.01271.36331.04480.65830.76460.54631.004224.983878.902625.3225
390.61130.02660.14230.79740.1010.5551-0.6665-0.6761-0.8361.16290.840.44680.05140.2833-0.06481.13110.55740.35060.79690.35410.777835.493470.753418.5065
401.4535-0.1261-0.27971.8517-0.28392.1938-0.3953-0.5594-0.12410.89520.2773-0.4115-0.06570.37140.08420.70940.2644-0.12340.53750.02780.457749.245691.41989.6877
411.7414-0.59760.31061.9733-1.21311.9455-0.3243-0.2107-0.6770.48310.34420.91510.3339-0.2769-0.0180.66910.20470.26080.5650.19910.955217.925178.40134.1224
420.5026-0.4745-0.28230.87260.56591.5967-0.1618-0.83960.59450.9320.0119-0.4674-0.82290.63350.12881.5620.2702-0.6081.2082-0.37921.032454.7502115.103327.0428
430.10960.281-0.03680.5564-0.05890.21330.0409-0.93440.20421.34420.29930.3024-0.7590.2221-0.15682.4760.8146-0.83071.2572-1.1240.409644.9273121.071632.7967
440.7042-0.3269-0.41421.37510.22990.2075-0.1404-0.99550.62010.78290.2512-0.2903-0.97730.1817-0.12761.58260.2497-0.38480.9181-0.49931.172541.4922130.859520.0817
450.5638-0.0562-0.28610.783-0.43811.3876-0.6646-0.71410.45551.39160.70750.1203-0.4935-0.2901-0.10881.23060.52980.07070.7481-0.05080.492424.6323110.314316.573
461.3286-0.1199-0.4621.40050.62762.0957-0.0906-0.3160.8880.66260.1997-0.6659-0.49170.293-0.00240.89830.0482-0.40680.6521-0.17611.102553.5939125.85366.2879
471.03551.45790.67833.84470.7532.9985-0.0590.6664-0.8154-0.3087-0.0920.22890.692-0.13370.10840.76930.0396-0.17370.6433-0.34681.126221.5792-11.153381.9063
480.22450.2675-0.41221.33720.3781.51320.6821.057-1.4424-0.5738-0.32620.61330.8536-0.3473-0.31330.97640.1793-0.45361.0136-0.53831.224919.3785-4.56471.5305
49-0.00410.0237-0.03130.242-0.32380.4102-0.21190.364-0.3059-0.5927-0.5409-0.08040.2658-0.13730.30691.43480.4497-0.46861.4958-0.91881.255431.0417-9.821263.7147
500.70360.82530.96961.52421.50541.549-0.48280.8139-0.5679-0.6875-0.00760.17770.3664-0.07370.46781.36180.3267-0.14151.5286-0.53980.828631.84941.403557.2874
511.5882-0.091-0.09391.47760.10081.65030.44840.9373-0.6868-0.6629-0.2341-0.04590.50530.2538-0.18420.68560.2534-0.09550.7464-0.26230.619142.72365.230278.4499
521.4109-0.2577-0.34262.0026-0.03751.4240.17330.99080.0557-0.6206-0.16460.2675-0.01820.02350.0110.5480.1136-0.22930.8335-0.03840.665818.245222.736669.2783
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 22 through 43 )A22 - 43
2X-RAY DIFFRACTION2chain 'A' and (resid 44 through 72 )A44 - 72
3X-RAY DIFFRACTION3chain 'A' and (resid 73 through 121 )A73 - 121
4X-RAY DIFFRACTION4chain 'A' and (resid 122 through 181 )A122 - 181
5X-RAY DIFFRACTION5chain 'A' and (resid 182 through 204 )A182 - 204
6X-RAY DIFFRACTION6chain 'A' and (resid 205 through 273 )A205 - 273
7X-RAY DIFFRACTION7chain 'A' and (resid 274 through 310 )A274 - 310
8X-RAY DIFFRACTION8chain 'A' and (resid 311 through 365 )A311 - 365
9X-RAY DIFFRACTION9chain 'A' and (resid 366 through 432 )A366 - 432
10X-RAY DIFFRACTION10chain 'B' and (resid 22 through 43 )B22 - 43
11X-RAY DIFFRACTION11chain 'B' and (resid 44 through 145 )B44 - 145
12X-RAY DIFFRACTION12chain 'B' and (resid 146 through 182 )B146 - 182
13X-RAY DIFFRACTION13chain 'B' and (resid 183 through 273 )B183 - 273
14X-RAY DIFFRACTION14chain 'B' and (resid 274 through 365 )B274 - 365
15X-RAY DIFFRACTION15chain 'B' and (resid 366 through 432 )B366 - 432
16X-RAY DIFFRACTION16chain 'C' and (resid 22 through 43 )C22 - 43
17X-RAY DIFFRACTION17chain 'C' and (resid 44 through 72 )C44 - 72
18X-RAY DIFFRACTION18chain 'C' and (resid 73 through 121 )C73 - 121
19X-RAY DIFFRACTION19chain 'C' and (resid 122 through 145 )C122 - 145
20X-RAY DIFFRACTION20chain 'C' and (resid 146 through 182 )C146 - 182
21X-RAY DIFFRACTION21chain 'C' and (resid 183 through 204 )C183 - 204
22X-RAY DIFFRACTION22chain 'C' and (resid 205 through 273 )C205 - 273
23X-RAY DIFFRACTION23chain 'C' and (resid 274 through 310 )C274 - 310
24X-RAY DIFFRACTION24chain 'C' and (resid 311 through 365 )C311 - 365
25X-RAY DIFFRACTION25chain 'C' and (resid 366 through 386 )C366 - 386
26X-RAY DIFFRACTION26chain 'C' and (resid 387 through 432 )C387 - 432
27X-RAY DIFFRACTION27chain 'D' and (resid 22 through 43 )D22 - 43
28X-RAY DIFFRACTION28chain 'D' and (resid 44 through 273 )D44 - 273
29X-RAY DIFFRACTION29chain 'D' and (resid 274 through 365 )D274 - 365
30X-RAY DIFFRACTION30chain 'D' and (resid 366 through 386 )D366 - 386
31X-RAY DIFFRACTION31chain 'D' and (resid 387 through 432 )D387 - 432
32X-RAY DIFFRACTION32chain 'E' and (resid 22 through 43 )E22 - 43
33X-RAY DIFFRACTION33chain 'E' and (resid 44 through 204 )E44 - 204
34X-RAY DIFFRACTION34chain 'E' and (resid 205 through 334 )E205 - 334
35X-RAY DIFFRACTION35chain 'E' and (resid 335 through 386 )E335 - 386
36X-RAY DIFFRACTION36chain 'E' and (resid 387 through 432 )E387 - 432
37X-RAY DIFFRACTION37chain 'F' and (resid 22 through 43 )F22 - 43
38X-RAY DIFFRACTION38chain 'F' and (resid 44 through 109 )F44 - 109
39X-RAY DIFFRACTION39chain 'F' and (resid 110 through 204 )F110 - 204
40X-RAY DIFFRACTION40chain 'F' and (resid 205 through 365 )F205 - 365
41X-RAY DIFFRACTION41chain 'F' and (resid 366 through 432 )F366 - 432
42X-RAY DIFFRACTION42chain 'G' and (resid 22 through 72 )G22 - 72
43X-RAY DIFFRACTION43chain 'G' and (resid 73 through 153 )G73 - 153
44X-RAY DIFFRACTION44chain 'G' and (resid 154 through 204 )G154 - 204
45X-RAY DIFFRACTION45chain 'G' and (resid 205 through 365 )G205 - 365
46X-RAY DIFFRACTION46chain 'G' and (resid 366 through 432 )G366 - 432
47X-RAY DIFFRACTION47chain 'H' and (resid 22 through 43 )H22 - 43
48X-RAY DIFFRACTION48chain 'H' and (resid 44 through 109 )H44 - 109
49X-RAY DIFFRACTION49chain 'H' and (resid 110 through 153 )H110 - 153
50X-RAY DIFFRACTION50chain 'H' and (resid 154 through 181 )H154 - 181
51X-RAY DIFFRACTION51chain 'H' and (resid 182 through 386 )H182 - 386
52X-RAY DIFFRACTION52chain 'H' and (resid 387 through 432 )H387 - 432

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