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- PDB-3hf9: Crystal Structure of Mycobacterium Tuberculosis Proteasome open-g... -

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Basic information

Entry
Database: PDB / ID: 3hf9
TitleCrystal Structure of Mycobacterium Tuberculosis Proteasome open-gate mutant modified by inhibitor GL1
Components
  • Proteasome (Alpha subunit) PrcA
  • Proteasome (Beta subunit) PrcB
KeywordsHYDROLASE / Binding Sites / Oxazolidin-2-one / Mycobacterium tuberculosis / Protease Inhibitors / Proteasome Endopeptidase Complex / Protein Subunits / Substrate Specificity / open gate / mutant / Proteasome
Function / homology
Function and homology information


symbiont-mediated perturbation of host defenses / cell wall / proteasome endopeptidase complex / proteasome core complex, beta-subunit complex / proteasomal protein catabolic process / proteasome core complex, alpha-subunit complex / threonine-type endopeptidase activity / peptidoglycan-based cell wall / proteolysis involved in protein catabolic process / modification-dependent protein catabolic process ...symbiont-mediated perturbation of host defenses / cell wall / proteasome endopeptidase complex / proteasome core complex, beta-subunit complex / proteasomal protein catabolic process / proteasome core complex, alpha-subunit complex / threonine-type endopeptidase activity / peptidoglycan-based cell wall / proteolysis involved in protein catabolic process / modification-dependent protein catabolic process / proteasome-mediated ubiquitin-dependent protein catabolic process / plasma membrane / cytoplasm / cytosol
Similarity search - Function
Proteasome, alpha subunit, bacterial / Proteasome subunit beta, actinobacteria / Aminohydrolase, N-terminal nucleophile (Ntn) domain / Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1 / Proteasome alpha-type subunit / Proteasome alpha-type subunit profile. / Proteasome B-type subunit / Proteasome beta-type subunit profile. / Proteasome subunit / Proteasome, subunit alpha/beta ...Proteasome, alpha subunit, bacterial / Proteasome subunit beta, actinobacteria / Aminohydrolase, N-terminal nucleophile (Ntn) domain / Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1 / Proteasome alpha-type subunit / Proteasome alpha-type subunit profile. / Proteasome B-type subunit / Proteasome beta-type subunit profile. / Proteasome subunit / Proteasome, subunit alpha/beta / Nucleophile aminohydrolases, N-terminal / 4-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Proteasome subunit alpha / Proteasome subunit beta / Proteasome subunit alpha
Similarity search - Component
Biological speciesMycobacterium tuberculosis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.878 Å
AuthorsLi, D. / Li, H.
CitationJournal: Nature / Year: 2009
Title: Inhibitors selective for mycobacterial versus human proteasomes.
Authors: Lin, G. / Li, D. / de Carvalho, L.P. / Deng, H. / Tao, H. / Vogt, G. / Wu, K. / Schneider, J. / Chidawanyika, T. / Warren, J.D. / Li, H. / Nathan, C.
History
DepositionMay 11, 2009Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 15, 2009Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Jul 24, 2019Group: Data collection / Derived calculations / Refinement description
Category: software / struct_conn
Item: _software.classification / _software.name ..._software.classification / _software.name / _software.version / _struct_conn.pdbx_leaving_atom_flag
Revision 1.3Sep 6, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details
Revision 1.4Nov 22, 2023Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Proteasome (Alpha subunit) PrcA
B: Proteasome (Alpha subunit) PrcA
D: Proteasome (Alpha subunit) PrcA
F: Proteasome (Alpha subunit) PrcA
I: Proteasome (Alpha subunit) PrcA
K: Proteasome (Alpha subunit) PrcA
M: Proteasome (Alpha subunit) PrcA
O: Proteasome (Alpha subunit) PrcA
Q: Proteasome (Alpha subunit) PrcA
S: Proteasome (Alpha subunit) PrcA
U: Proteasome (Alpha subunit) PrcA
W: Proteasome (Alpha subunit) PrcA
Y: Proteasome (Alpha subunit) PrcA
1: Proteasome (Alpha subunit) PrcA
a: Proteasome (Alpha subunit) PrcA
b: Proteasome (Alpha subunit) PrcA
d: Proteasome (Alpha subunit) PrcA
f: Proteasome (Alpha subunit) PrcA
i: Proteasome (Alpha subunit) PrcA
k: Proteasome (Alpha subunit) PrcA
m: Proteasome (Alpha subunit) PrcA
o: Proteasome (Alpha subunit) PrcA
q: Proteasome (Alpha subunit) PrcA
s: Proteasome (Alpha subunit) PrcA
u: Proteasome (Alpha subunit) PrcA
w: Proteasome (Alpha subunit) PrcA
y: Proteasome (Alpha subunit) PrcA
3: Proteasome (Alpha subunit) PrcA
H: Proteasome (Beta subunit) PrcB
C: Proteasome (Beta subunit) PrcB
E: Proteasome (Beta subunit) PrcB
G: Proteasome (Beta subunit) PrcB
J: Proteasome (Beta subunit) PrcB
L: Proteasome (Beta subunit) PrcB
N: Proteasome (Beta subunit) PrcB
P: Proteasome (Beta subunit) PrcB
R: Proteasome (Beta subunit) PrcB
T: Proteasome (Beta subunit) PrcB
V: Proteasome (Beta subunit) PrcB
X: Proteasome (Beta subunit) PrcB
Z: Proteasome (Beta subunit) PrcB
2: Proteasome (Beta subunit) PrcB
h: Proteasome (Beta subunit) PrcB
c: Proteasome (Beta subunit) PrcB
e: Proteasome (Beta subunit) PrcB
g: Proteasome (Beta subunit) PrcB
j: Proteasome (Beta subunit) PrcB
l: Proteasome (Beta subunit) PrcB
n: Proteasome (Beta subunit) PrcB
p: Proteasome (Beta subunit) PrcB
r: Proteasome (Beta subunit) PrcB
t: Proteasome (Beta subunit) PrcB
v: Proteasome (Beta subunit) PrcB
x: Proteasome (Beta subunit) PrcB
z: Proteasome (Beta subunit) PrcB
4: Proteasome (Beta subunit) PrcB


Theoretical massNumber of molelcules
Total (without water)1,435,62356
Polymers1,435,62356
Non-polymers00
Water2,468137
1
A: Proteasome (Alpha subunit) PrcA
B: Proteasome (Alpha subunit) PrcA
D: Proteasome (Alpha subunit) PrcA
F: Proteasome (Alpha subunit) PrcA
I: Proteasome (Alpha subunit) PrcA
K: Proteasome (Alpha subunit) PrcA
M: Proteasome (Alpha subunit) PrcA
O: Proteasome (Alpha subunit) PrcA
Q: Proteasome (Alpha subunit) PrcA
S: Proteasome (Alpha subunit) PrcA
U: Proteasome (Alpha subunit) PrcA
W: Proteasome (Alpha subunit) PrcA
Y: Proteasome (Alpha subunit) PrcA
1: Proteasome (Alpha subunit) PrcA
H: Proteasome (Beta subunit) PrcB
C: Proteasome (Beta subunit) PrcB
E: Proteasome (Beta subunit) PrcB
G: Proteasome (Beta subunit) PrcB
J: Proteasome (Beta subunit) PrcB
L: Proteasome (Beta subunit) PrcB
N: Proteasome (Beta subunit) PrcB
P: Proteasome (Beta subunit) PrcB
R: Proteasome (Beta subunit) PrcB
T: Proteasome (Beta subunit) PrcB
V: Proteasome (Beta subunit) PrcB
X: Proteasome (Beta subunit) PrcB
Z: Proteasome (Beta subunit) PrcB
2: Proteasome (Beta subunit) PrcB


Theoretical massNumber of molelcules
Total (without water)717,81128
Polymers717,81128
Non-polymers00
Water39622
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
a: Proteasome (Alpha subunit) PrcA
b: Proteasome (Alpha subunit) PrcA
d: Proteasome (Alpha subunit) PrcA
f: Proteasome (Alpha subunit) PrcA
i: Proteasome (Alpha subunit) PrcA
k: Proteasome (Alpha subunit) PrcA
m: Proteasome (Alpha subunit) PrcA
o: Proteasome (Alpha subunit) PrcA
q: Proteasome (Alpha subunit) PrcA
s: Proteasome (Alpha subunit) PrcA
u: Proteasome (Alpha subunit) PrcA
w: Proteasome (Alpha subunit) PrcA
y: Proteasome (Alpha subunit) PrcA
3: Proteasome (Alpha subunit) PrcA
h: Proteasome (Beta subunit) PrcB
c: Proteasome (Beta subunit) PrcB
e: Proteasome (Beta subunit) PrcB
g: Proteasome (Beta subunit) PrcB
j: Proteasome (Beta subunit) PrcB
l: Proteasome (Beta subunit) PrcB
n: Proteasome (Beta subunit) PrcB
p: Proteasome (Beta subunit) PrcB
r: Proteasome (Beta subunit) PrcB
t: Proteasome (Beta subunit) PrcB
v: Proteasome (Beta subunit) PrcB
x: Proteasome (Beta subunit) PrcB
z: Proteasome (Beta subunit) PrcB
4: Proteasome (Beta subunit) PrcB


Theoretical massNumber of molelcules
Total (without water)717,81128
Polymers717,81128
Non-polymers00
Water48627
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)119.583, 209.615, 284.933
Angle α, β, γ (deg.)90.00, 102.01, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
51
61
71
81
91
101
111
121
131
141
151
161
171
181
191
201
211
221
231
241
251
261
271
281
12
22
32
42
52
62
72
82
92
102
112
122
132
142
152
162
172
182
192
202
212
222
232
242
13
23
33
43

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111chain H and (resseq 2:90 or resseq 99:206 )
211chain C and (resseq 2:90 or resseq 99:206 )
311chain E and (resseq 2:90 or resseq 99:206 )
411chain G and (resseq 2:90 or resseq 99:206 )
511chain J and (resseq 2:90 or resseq 99:206 )
611chain L and (resseq 2:90 or resseq 99:206 )
711chain N and (resseq 2:90 or resseq 99:206 )
811chain P and (resseq 2:90 or resseq 99:206 )
911chain R and (resseq 2:90 or resseq 99:206 )
1011chain T and (resseq 2:90 or resseq 99:206 )
1111chain V and (resseq 2:90 or resseq 99:206 )
1211chain X and (resseq 2:90 or resseq 99:206 )
1311chain Z and (resseq 2:90 or resseq 99:206 )
1411chain 2 and (resseq 2:90 or resseq 99:206 )
1511chain h and (resseq 302:390 or resseq 399:506 )
1611chain c and (resseq 302:390 or resseq 399:506 )
1711chain e and (resseq 302:390 or resseq 399:506 )
1811chain g and (resseq 302:390 or resseq 399:506 )
1911chain j and (resseq 302:390 or resseq 399:506 )
2011chain l and (resseq 302:390 or resseq 399:506 )
2111chain n and (resseq 302:390 or resseq 399:506 )
2211chain p and (resseq 302:390 or resseq 399:506 )
2311chain r and (resseq 302:390 or resseq 399:506 )
2411chain t and (resseq 302:390 or resseq 399:506 )
2511chain v and (resseq 302:390 or resseq 399:506 )
2611chain x and (resseq 302:390 or resseq 399:506 )
2711chain z and (resseq 302:390 or resseq 399:506 )
2811chain 4 and (resseq 302:390 or resseq 399:506 )
112chain I and (resseq 13:190 or resseq 205:226 )
212chain K and (resseq 13:190 or resseq 205:226 )
312chain M and (resseq 13:190 or resseq 205:226 )
412chain O and (resseq 13:190 or resseq 205:226 )
512chain Q and (resseq 13:190 or resseq 205:226 )
612chain S and (resseq 13:190 or resseq 205:226 )
712chain U and (resseq 13:190 or resseq 205:226 )
812chain W and (resseq 13:190 or resseq 205:226 )
912chain Y and (resseq 13:190 or resseq 205:226 )
1012chain 1 and (resseq 13:190 or resseq 205:226 )
1112chain a and (resseq 313:490 or resseq 505:526 )
1212chain b and (resseq 313:490 or resseq 505:526 )
1312chain d and (resseq 313:490 or resseq 505:526 )
1412chain f and (resseq 313:490 or resseq 505:526 )
1512chain i and (resseq 313:490 or resseq 505:526 )
1612chain k and (resseq 313:490 or resseq 505:526 )
1712chain m and (resseq 313:490 or resseq 505:526 )
1812chain o and (resseq 313:490 or resseq 505:526 )
1912chain q and (resseq 313:490 or resseq 505:526 )
2012chain s and (resseq 313:490 or resseq 505:526 )
2112chain u and (resseq 313:490 or resseq 505:526 )
2212chain w and (resseq 313:490 or resseq 505:526 )
2312chain y and (resseq 313:490 or resseq 505:526 )
2412chain 3 and (resseq 313:490 or resseq 505:526 )
113chain A and (resseq 11:190 or resseq 205:226 )
213chain B and (resseq 11:190 or resseq 205:226 )
313chain D and (resseq 11:190 or resseq 205:226 )
413chain F and (resseq 11:190 or resseq 205:226 )

NCS ensembles :
ID
1
2
3

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Components

#1: Protein ...
Proteasome (Alpha subunit) PrcA


Mass: 25971.975 Da / Num. of mol.: 28
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mycobacterium tuberculosis (bacteria) / Gene: prcA, Rv2109c / Plasmid: pACYCDuet / Production host: Escherichia coli (E. coli) / Strain (production host): Escherichia coli bl21(de3)
References: UniProt: O33244, UniProt: P9WHU1*PLUS, proteasome endopeptidase complex
#2: Protein ...
Proteasome (Beta subunit) PrcB / Proteasome / beta subunit


Mass: 25300.258 Da / Num. of mol.: 28
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mycobacterium tuberculosis (bacteria) / Gene: MT2170, prcB, Rv2110c / Plasmid: pACYCDuet / Production host: Escherichia coli (E. coli) / Strain (production host): Escherichia coli bl21(de3)
References: UniProt: O33245, UniProt: P9WHU1*PLUS, proteasome endopeptidase complex
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 137 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer detailsTHE HETGROUP OZT IN THE STRUCTURE IS REFERRED TO AS OXZ IN A RELEVANT PUBLICATION.

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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: 2.43 Å3/Da / Density % sol: 49.48 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / pH: 5.8
Details: 13.5% PEG 6000, 60 mM sodium citrate, pH 5.8, 0.1M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: NSLS / Beamline: X29A / Wavelength: 1.0809 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Feb 5, 2009 / Details: mirrors
RadiationMonochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0809 Å / Relative weight: 1
ReflectionResolution: 2.88→25.12 Å / Num. all: 309531 / Num. obs: 274402 / % possible obs: 88.7 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 3.7 % / Biso Wilson estimate: 35.6 Å2 / Rmerge(I) obs: 0.159 / Net I/σ(I): 7
Reflection shellResolution: 2.9→3 Å / Rmerge(I) obs: 0.382 / Mean I/σ(I) obs: 1.52 / % possible all: 75.3

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Processing

Software
NameVersionClassification
PHENIX(phenix.refine)refinement
CNSrefinement
CBASSdata collection
HKL-2000data reduction
HKL-2000data scaling
CNSphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2FHG

2fhg


Resolution: 2.878→25.117 Å / SU ML: 3.12 / Isotropic thermal model: Isotropic / Cross valid method: THROUGHOUT / σ(F): 1 / Stereochemistry target values: Engh & Huber
RfactorNum. reflection% reflectionSelection details
Rfree0.2665 13578 4.95 %RANDOM
Rwork0.217 ---
obs0.2195 274190 88.6 %-
all-309469 --
Solvent computationShrinkage radii: 1 Å / VDW probe radii: 1.4 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 22.01 Å2 / ksol: 0.287 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1--11.6797 Å20 Å23.1567 Å2
2---7.4223 Å2-0 Å2
3----8.3261 Å2
Refinement stepCycle: LAST / Resolution: 2.878→25.117 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms90306 0 0 137 90443
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01291673
X-RAY DIFFRACTIONf_angle_d1.342124106
X-RAY DIFFRACTIONf_dihedral_angle_d18.57632960
X-RAY DIFFRACTIONf_chiral_restr0.07814135
X-RAY DIFFRACTIONf_plane_restr0.00416366
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11H1454X-RAY DIFFRACTIONPOSITIONAL
12C1454X-RAY DIFFRACTIONPOSITIONAL0.068
13E1454X-RAY DIFFRACTIONPOSITIONAL0.07
14G1454X-RAY DIFFRACTIONPOSITIONAL0.069
15J1454X-RAY DIFFRACTIONPOSITIONAL0.066
16L1454X-RAY DIFFRACTIONPOSITIONAL0.072
17N1454X-RAY DIFFRACTIONPOSITIONAL0.068
18P1454X-RAY DIFFRACTIONPOSITIONAL0.069
19R1454X-RAY DIFFRACTIONPOSITIONAL0.07
110T1454X-RAY DIFFRACTIONPOSITIONAL0.07
111V1454X-RAY DIFFRACTIONPOSITIONAL0.072
112X1454X-RAY DIFFRACTIONPOSITIONAL0.066
113Z1454X-RAY DIFFRACTIONPOSITIONAL0.067
11421454X-RAY DIFFRACTIONPOSITIONAL0.067
115H1454X-RAY DIFFRACTIONPOSITIONAL0.063
116C1454X-RAY DIFFRACTIONPOSITIONAL0.072
117E1454X-RAY DIFFRACTIONPOSITIONAL0.065
118G1454X-RAY DIFFRACTIONPOSITIONAL0.069
119J1454X-RAY DIFFRACTIONPOSITIONAL0.068
120L1454X-RAY DIFFRACTIONPOSITIONAL0.068
121N1454X-RAY DIFFRACTIONPOSITIONAL0.069
122P1454X-RAY DIFFRACTIONPOSITIONAL0.068
123R1454X-RAY DIFFRACTIONPOSITIONAL0.068
124T1454X-RAY DIFFRACTIONPOSITIONAL0.067
125V1454X-RAY DIFFRACTIONPOSITIONAL0.07
126X1454X-RAY DIFFRACTIONPOSITIONAL0.067
127Z1454X-RAY DIFFRACTIONPOSITIONAL0.066
12841454X-RAY DIFFRACTIONPOSITIONAL0.066
21I1557X-RAY DIFFRACTIONPOSITIONAL
22K1557X-RAY DIFFRACTIONPOSITIONAL0.069
23M1557X-RAY DIFFRACTIONPOSITIONAL0.069
24O1557X-RAY DIFFRACTIONPOSITIONAL0.059
25Q1557X-RAY DIFFRACTIONPOSITIONAL0.067
26S1557X-RAY DIFFRACTIONPOSITIONAL0.064
27U1557X-RAY DIFFRACTIONPOSITIONAL0.065
28W1442X-RAY DIFFRACTIONPOSITIONAL0.063
29Y1557X-RAY DIFFRACTIONPOSITIONAL0.06
21011557X-RAY DIFFRACTIONPOSITIONAL0.058
211A1557X-RAY DIFFRACTIONPOSITIONAL0.057
212B1557X-RAY DIFFRACTIONPOSITIONAL0.068
213D1557X-RAY DIFFRACTIONPOSITIONAL0.058
214F1557X-RAY DIFFRACTIONPOSITIONAL0.065
215I1557X-RAY DIFFRACTIONPOSITIONAL0.049
216K1557X-RAY DIFFRACTIONPOSITIONAL0.062
217M1557X-RAY DIFFRACTIONPOSITIONAL0.074
218O1557X-RAY DIFFRACTIONPOSITIONAL0.059
219Q1557X-RAY DIFFRACTIONPOSITIONAL0.073
220S1557X-RAY DIFFRACTIONPOSITIONAL0.066
221U1557X-RAY DIFFRACTIONPOSITIONAL0.061
222W1557X-RAY DIFFRACTIONPOSITIONAL0.064
223Y1557X-RAY DIFFRACTIONPOSITIONAL0.062
22431557X-RAY DIFFRACTIONPOSITIONAL0.059
31A1571X-RAY DIFFRACTIONPOSITIONAL
32B1571X-RAY DIFFRACTIONPOSITIONAL0.062
33D1571X-RAY DIFFRACTIONPOSITIONAL0.073
34F1437X-RAY DIFFRACTIONPOSITIONAL0.063
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.8782-2.91080.5249730.41391691X-RAY DIFFRACTION17
2.9108-2.9450.4313520.38976869X-RAY DIFFRACTION70
2.945-2.98090.39653890.37327516X-RAY DIFFRACTION77
2.9809-3.01860.41043800.35497930X-RAY DIFFRACTION81
3.0186-3.05820.39844430.34967993X-RAY DIFFRACTION82
3.0582-3.10.35834610.34258235X-RAY DIFFRACTION84
3.1-3.14420.38014490.31448258X-RAY DIFFRACTION85
3.1442-3.19110.34744120.3068403X-RAY DIFFRACTION86
3.1911-3.24080.34374120.30598580X-RAY DIFFRACTION87
3.2408-3.29390.33574510.2978527X-RAY DIFFRACTION88
3.2939-3.35050.33684650.28678756X-RAY DIFFRACTION89
3.3505-3.41130.33614650.26698678X-RAY DIFFRACTION89
3.4113-3.47680.28284620.25148848X-RAY DIFFRACTION91
3.4768-3.54750.29064480.2438986X-RAY DIFFRACTION91
3.5475-3.62440.28564210.24599094X-RAY DIFFRACTION92
3.6244-3.70850.29054670.23439109X-RAY DIFFRACTION93
3.7085-3.80090.27674780.22389150X-RAY DIFFRACTION93
3.8009-3.90330.26845140.20199089X-RAY DIFFRACTION93
3.9033-4.01780.26984870.19869206X-RAY DIFFRACTION94
4.0178-4.14690.24924910.18389193X-RAY DIFFRACTION94
4.1469-4.29440.22374610.16459396X-RAY DIFFRACTION95
4.2944-4.46540.20834870.14899495X-RAY DIFFRACTION97
4.4654-4.66740.19034810.14679535X-RAY DIFFRACTION97
4.6674-4.91180.20745120.14919626X-RAY DIFFRACTION98
4.9118-5.21690.20015470.13939667X-RAY DIFFRACTION99
5.2169-5.61560.19155060.15059744X-RAY DIFFRACTION99
5.6156-6.17310.2235240.16689686X-RAY DIFFRACTION99
6.1731-7.0490.17825020.14369826X-RAY DIFFRACTION99
7.049-8.81670.1635330.11789740X-RAY DIFFRACTION99
8.8167-25.11820.1985050.1649786X-RAY DIFFRACTION98
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)
10.2065-0.159-0.1470.23720.03870.6447-0.05650.35930.2516-0.0878-0.1138-0.09940.1142-0.26190.00590.355-0.155-0.34110.59860.35050.358237.582819.7518-30.2949
20.3503-0.6913-0.06471.63470.63030.0422-0.07630.00120.2957-0.30640.141-0.2234-0.0649-0.01010.00540.25730.005-0.1777-0.29950.00320.147131.286514.7154-15.8944
30.6197-0.72250.1229-0.05520.36110.68220.12960.2020.5805-0.30530.21470.007-0.2589-0.2708-0.16860.4117-0.1215-0.12690.19130.38480.71529.182921.894-23.4862
4-0.0652-0.0384-0.13690.054-0.03590.11130.07010.2240.1257-0.2037-0.293-0.1011-0.2362-0.0450.18571.0646-0.0498-0.1491.48860.57260.48124.913419.1952-40.2673
50.7346-0.10410.37660.25850.29970.58560.16360.0813-0.2395-0.17250.10620.1760.01310.0272-0.16060.2339-0.0397-0.1760.83280.16160.19526.5585.4987-33.502
60.48790.2806-0.42840.3474-0.20030.4177-0.30970.11240.1094-0.31960.21080.17570.2339-0.26030.01750.2734-0.2802-0.1005-0.12340.0810.190724.2865-8.9254-6.6312
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1770.10780.1336-0.0306-0.08730.13810.3674-0.29010.0037-0.1961-0.0972-0.01280.05260.02950.26160.1850.95050.31820.36820.8453-0.19520.475519.1904-179.136490.9367
1780.2340.1375-0.53680.1541-0.33511.0447-0.1663-0.01730.0561-0.11590.2540.13850.44970.1095-0.12810.2145-0.0527-0.13140.23170.06870.14239.0656-169.800495.4496
1790.1582-0.14070.15710.6222-0.07490.38470.08630.1672-0.0785-0.05830.2145-0.11160.22740.0269-0.0831.2022-0.29370.30340.6146-0.21740.521210.1712-184.879693.7192
1800.0902-0.0674-0.01340.0521-0.03920.0681-0.0922-0.0291-0.010.1880.1721-0.08680.1280.1103-0.08061.17190.24060.06760.9258-0.17580.859719.0666-190.8397103.7958
1810.01140.00350.09270.11520.0401-0.00740.1410.01760.06080.0973-0.006-0.02280.09930.0832-0.08940.72750.36080.08690.8546-0.14990.607417.5711-178.2355111.7327
1820.0803-0.10590.02190.0804-0.01280.06810.10750.0913-0.12550.02160.1815-0.0491-0.0751-0.0374-0.22010.11350.2332-0.01340.5456-0.03770.39932.0832-148.7081126.9161
1831.02530.16870.18450.3765-0.32960.2943-0.00810.4989-0.0560.15140.1715-0.1587-0.1668-0.0214-0.09470.19630.1176-0.09510.4309-0.15210.268711.3919-152.6644111.9818
184-0.6350.0550.19450.01240.07550.9887-0.16070.0835-0.02090.05750.03030.0794-0.08390.57950.09250.07150.148-0.07110.6341-0.0720.466720.219-147.9758122.3496
1850.02070.0051-0.14550.02890.07270.12050.0363-0.3214-0.12290.11120.0281-0.02430.2495-0.1699-0.13180.2490.0444-0.07140.41280.0105-0.04036.5605-147.5486135.0427
186-0.04660.11590.0642-0.031-0.03650.0990.08490.0365-0.20630.09910.1380.02710.0467-0.0566-0.09630.37460.288-0.08340.27810.3990.65935.7368-157.1775137.0683
1870.0380.03270.0261-0.14870.07130.0223-0.0030.11340.0812-0.06840.09930.05830.08870.02080.01120.2452-0.0688-0.30430.09080.13150.2706-46.3954-99.973991.4081
1880.0873-0.0050.15590.39790.1510.40310.1455-0.0381-0.1612-0.1966-0.03230.13840.07270.190.0867-0.0057-0.0547-0.33720.31080.134-0.1733-42.7481-91.2606100.6834
1890.0542-0.0462-0.0410.07920.12220.0953-0.02530.00140.00820.01120.0136-0.0473-0.013-0.00340.01890.5140.13690.13390.24960.25090.3271-37.1413-88.261186.1828
190-0.2718-0.0132-0.041-0.01510.0092-0.04850.0360.0171-0.0216-0.0217-0.20180.18240.0623-0.126-0.051-0.0078-0.1969-0.25450.2605-0.00570.0216-47.5317-102.147285.5333
191-0.0439-0.0151-0.00290.0364-0.0322-0.02650.00690.0855-0.0486-0.01710.01130.1221-0.01350.04450.00640.1981-0.2888-0.22560.31420.05840.5814-57.1814-104.650686.0414
1920.1866-0.00180.0110.1697-0.11680.28110.10510.0846-0.01450.22370.0317-0.066-0.1081-0.1386-0.18020.41970.2135-0.10160.21120.16220.1503-14.9395-47.3268135.0074
1930.04090.073-0.10330.3026-0.04070.7369-0.25630.28150.17270.144-0.0752-0.0601-0.0561-0.13030.11110.2086-0.1986-0.09820.38650.04460.1139-0.577-51.1224122.5493
194-0.0439-0.10330.10010.2985-0.40390.49480.06470.1107-0.0865-0.07830.1680.29450.0842-0.3898-0.17320.0315-0.0811-0.040.33140.07380.2303-12.0606-60.1706123.3056
1950.6205-0.2223-0.40690.67460.00890.6206-0.23090.32620.22510.13740.0487-0.06850.2803-0.1610.0590.2024-0.00350.08520.26180.16320.2279-8.3389-41.7581119.0465
196-0.0292-0.0511-0.0876-0.0573-0.0187-0.0599-0.00220.2209-0.0535-0.0883-0.03680.1656-0.07910.01020.05680.1308-0.0958-0.09820.38570.08620.23955.4617-46.0067119.0399
1970.00780.01480.17330.03840.20380.30870.11540.00840.015-0.09720.0841-0.0231-0.29190.0997-0.05160.1876-0.13410.0960.2493-0.1257-0.042810.3949-78.147294.6869
1980.33240.16710.36990.06330.31880.56770.19180.1712-0.2555-0.20110.2472-0.1466-0.0578-0.0286-0.2470.1444-0.08530.0280.14760.00320.30445.6035-71.8211111.901
1990.65740.2728-0.37410.1129-0.22220.22330.0752-0.0057-0.2965-0.27540.1747-0.18510.2635-0.0219-0.06610.2313-0.34280.03440.057-0.02140.249216.0341-79.7201109.1676
2000.0991-0.12620.19030.0894-0.00380.04210.1617-0.12020.09120.03710.12410.1325-0.0659-0.0225-0.0441-0.1098-0.51140.22810.27480.03950.061123.3971-78.99393.6484
2010.40540.2341-0.21270.9143-0.04180.0852-0.04970.1124-0.29010.3449-0.2194-0.22920.1141-0.10570.31110.1926-0.28070.09550.2353-0.04510.208216.1904-70.528389.3519
202-0.07650.08260.03150.23830.3490.377-0.08010.00830.0332-0.25380.02630.02810.01950.1621-0.22380.2279-0.2415-0.28770.0366-0.3047-0.0034-18.159-163.075356.8513
2030.07360.08830.21630.18590.25940.4174-0.08410.1450.0066-0.09120.1914-0.0571-0.10630.2780.03550.0844-0.441-0.19030.0294-0.298-0.3866-16.0324-150.548662.7865
2040.32540.2134-0.07440.9602-0.21240.26390.00250.04440.0681-0.17230.16980.20970.13760.0465-0.0650.3455-0.1468-0.02340.3027-0.19710.2378-19.4069-153.395753.8975
205-0.0732-0.07920.01850.20170.14060.30550.01320.0823-0.1504-0.18130.2041-0.14460.09990.0453-0.06030.4027-0.2035-0.05290.2084-0.18380.1099-29.3404-165.395548.747
2060.14860.0550.06560.21780.09280.1389-0.2804-0.0080.13670.138-0.0528-0.101-0.18550.04580.2040.5092-0.09760.0564-0.0714-0.1030.1957-36.723-158.475561.8752
2070.31670.193-0.3460.3812-0.30080.06230.2541-0.23870.01720.2821-0.30350.0776-0.20250.1825-0.02660.2111-0.25790.06160.1567-0.00790.1394-35.7059-134.874482.4081
208-0.1157-0.1144-0.48120.38830.0388-0.2843-0.0333-0.10780.1066-0.47850.13750.04350.08060.4217-0.05940.3595-0.1827-0.06720.4225-0.0497-0.027-30.465-148.112685.8538
2090.03420.0212-0.10220.14710.10740.17430.0356-0.14250.0915-0.04890.1489-0.20880.0537-0.0968-0.19610.2556-0.1726-0.03010.4229-0.00210.303-34.4057-143.694497.1426
2100.1208-0.00290.00550.6058-0.45581.29910.01480.0238-0.04870.00590.34340.19630.1218-0.0634-0.09050.0756-0.0474-0.01530.340.12220.061-47.1325-133.171989.9494
2110.1745-0.01610.14140.03920.03180.1293-0.146-0.03130.0937-0.02240.0710.0398-0.073-0.06070.0177-0.0942-0.2223-0.30740.7970.09170.0037-53.8708-131.512582.8552
212-0.0601-0.07870.12230.3433-0.04270.12920.0902-0.0168-0.2312-0.1996-0.19250.40490.32030.10430.03190.78490.08910.44540.1901-0.08680.6108-6.7743-180.749277.0109
2130.1269-0.0714-0.25160.40850.26860.22850.047-0.11130.091-0.37820.02330.06320.08330.195-0.10860.4301-0.0018-0.08140.1627-0.0866-0.0625-13.6211-166.666283.4263
2140.14570.0949-0.0467-0.0053-0.29550.0649-0.22090.0544-0.1605-0.43990.04210.05930.2161-0.02050.10710.580.08170.15260.2701-0.23020.5043-15.3294-173.222975.5423
2150.0547-0.11730.0676-0.0788-0.07790.28680.2251-0.0703-0.2005-0.23130.169-0.15830.30990.0641-0.27331.2214-0.00570.13790.3986-0.28520.9941-18.7347-190.678379.1689
216-0.23310.17120.14740.4152-0.13160.10110.049-0.1238-0.0384-0.0519-0.0764-0.2430.1909-0.05150.02390.49710.04620.18170.33540.0260.5658-20.4673-180.236393.0968
2170.2671-0.2003-0.10960.40680.07270.0234-0.06280.1760.01470.0310.06850.06870.08890.00750.02310.34380.0815-0.06090.3984-0.03670.1097-23.7739-153.3711106.5187
218-0.0897-0.1005-0.0325-0.12190.07020.0723-0.0916-0.0065-0.2566-0.00750.1161-0.04650.1178-0.07130.00120.20870.05340.11310.4282-0.06060.2665-11.9693-159.7036108.3905
219-0.03380.0448-0.00670.0252-0.02220.0372-0.03560.00870.05770.0191-0.03740.02560.0040.06720.0630.36840.1391-0.20840.56020.21280.6469-9.603-150.3911114.0824
2200.2022-0.1172-0.11140.0001-0.02910.0344-0.1681-0.0149-0.06430.0051-0.03040.0420.14630.02430.03360.12840.03150.14010.0874-0.05580.1792-24.1267-154.0063124.5109
221-0.22590.1125-0.30770.5203-0.34750.42770.00320.4210.0686-0.24430.0794-0.26270.0399-0.3392-0.07120.05940.02690.06290.24590.00170.2456-35.0777-153.6808117.1801
2220.49830.29090.04350.3764-0.19141.3553-0.22470.0598-0.31170.31420.07680.1918-0.4703-0.0299-0.18840.47090.20040.19660.3627-0.06010.2885-55.5413-89.7066149.3137
2230.21330.0134-0.35340.08520.40940.92990.0025-0.0455-0.0005-0.01670.06180.0881-0.41630.2573-0.07320.22150.0407-0.00420.23490.06930.1317-45.8625-99.7113142.3908
2241.967-0.3444-0.12480.5948-0.44872.3475-0.0944-0.2131-0.18570.3150.10890.0518-0.90780.23170.03590.52360.0754-0.06430.38110.02150.1648-46.9935-96.1553151.1017
2250.0334-0.0421-0.00940.0350.1145-0.11030.1419-0.30340.07960.2093-0.13950.05510.022-0.12670.01491.07830.26980.30830.89570.07320.5389-60.8489-97.0599159.255
226-0.34690.1097-0.1755-0.11040.23540.2770.13410.0207-0.22220.06350.07210.1179-0.2706-0.2312-0.16940.23080.25690.09560.64310.11830.6139-66.544-102.3625145.4024
227-0.04870.09250.03570.05810.04370.11540.14560.091-0.09050.05110.1682-0.0061-0.1450.0634-0.0123-0.06420.0303-0.17910.38680.03050.2256-44.1607-123.6215121.8062
2280.25560.00130.1230.1991-0.36620.3912-0.0041-0.1531-0.29390.02470.0254-0.1399-0.0134-0.0061-0.02470.34330.0016-0.01090.16360.06270.1915-48.0238-107.9995121.4437
229-0.0779-0.0070.0071-0.0265-0.02390.1214-0.08310.085-0.0921-0.0449-0.07220.012-0.0546-0.04140.11870.0782-0.2485-0.07460.55060.08180.5778-46.427-111.2181108.5458
2300.6360.09010.43110.5476-0.13240.32410.02130.07420.41940.1307-0.15010.1501-0.09430.06440.19140.1378-0.08410.08890.043-0.00270.3331-52.4624-127.3867109.6973
2310.39950.02830.41650.13410.03011.21040.20070.23570.46170.03120.24780.0040.14-0.0397-0.32440.1679-0.00060.00790.21910.06260.3009-50.3568-133.5454120.0386
2320.2087-0.03270.0610.1416-0.02370.46050.1579-0.04650.0179-0.39380.23450.0312-0.2260.2928-0.24560.6842-0.42850.30890.7333-0.12550.354122.253-131.710443.6326
2330.2221-0.09410.08060.2270.42640.9236-0.11560.2465-0.2796-0.19520.04270.0677-0.2345-0.00370.0530.3259-0.26650.14970.3585-0.14650.280119.1266-125.16956.8902
2340.26170.1545-0.02560.1064-0.10570.14050.08630.0998-0.02730.07650.3411-0.1368-0.19620.4083-0.33590.6413-0.29230.2920.8869-0.23660.506726.8529-129.491853.466
235-0.22440.1275-0.32320.04060.00070.30130.20470.2789-0.0864-0.57370.078-0.1941-0.66680.2069-0.2351.1375-0.37920.36961.3366-0.2860.48230.5587-125.886337.0719
236-0.1427-0.12020.1506-0.1259-0.07880.03170.0909-0.10030.1512-0.23650.02810.04980.05360.0714-0.07231.1918-0.63560.42730.9813-0.01740.280420.7316-112.449542.234
2370.03190.0763-0.19950.1315-0.20180.19640.0101-0.15540.07-0.10510.09090.0702-0.11460.1642-0.01230.3619-0.46910.1153-0.0852-0.10050.08549.2595-97.402669.8448
2380.06620.0693-0.06760.0372-0.05750.06190.0382-0.098-0.05140.0704-0.16580.02810.03070.0484-0.08830.4219-0.69530.3231-0.10040.10530.23438.7144-113.310661.2012
2390.0550.03510.0223-0.01850.0383-0.04020.0921-0.1124-0.00090.1585-0.04770.013-0.0141-0.0248-0.01150.2226-0.54380.257-0.0530.15060.1333-1.6901-106.238563.9173
240-0.0212-0.0073-0.1763-0.0652-0.1001-0.07240.0168-0.2187-0.06820.0082-0.1345-0.1132-0.03770.0693-0.03280.3805-0.36470.11-0.13530.2966-0.1252-2.2408-88.546266.4183
241-0.114-0.0890.0028-0.0063-0.003-0.0354-0.06660.02480.0445-0.10460.08120.0222-0.0602-0.015-0.0214-0.0087-0.5319-0.095-0.01-0.1642-0.18210.1648-86.349767.6728
242-0.0095-0.0401-0.03250.06090.02690.01170.0230.00680.02450.07480.01950.0291-0.03730.0186-0.03890.5785-0.06350.26160.4354-0.2280.7038-13.3961-58.055152.4134
2430.55980.052-0.4015-0.0213-0.2870.37650.0233-0.4030.1266-0.03830.05920.04410.08150.302-0.21040.0151-0.1547-0.21550.0086-0.2030.1288.2794-69.4421145.221
244-0.0679-0.04-0.080.6859-0.19630.67630.14280.0262-0.00280.12350.17850.0594-0.02180.3887-0.25030.1778-0.0573-0.13220.3608-0.11580.29443.6421-61.8148140.926
2450.0272-0.00240.00390.0865-0.14080.14150.0603-0.01570.05170.3037-0.03930.0251-0.02350.0430.01940.83230.0044-0.51560.2695-0.23240.728316.6267-53.5549154.2561
2461.040.2569-0.32010.8127-0.12060.2713-0.4749-0.15270.1111-0.20820.1262-0.0923-0.05520.00480.21310.40370.0317-0.19340.5344-0.11530.487521.4677-68.6554148.6716
2470.19970.2480.47811.14430.25471.1663-0.50010.0755-0.1631-0.08390.3297-0.2444-0.17360.39180.17290.05050.0169-0.00880.4122-0.08040.392921.007-90.5357125.752
2480.5703-0.393-0.53610.6908-0.35890.8655-0.0399-0.00970.1667-0.060.40370.21430.1373-0.1899-0.2082-0.05750.0042-0.03080.11280.11370.158510.8889-92.6206135.8323
2490.1798-0.1648-0.1579-0.2852-0.1610.40670.1470.07280.0460.04510.2314-0.2160.1893-0.0421-0.26470.0423-0.1433-0.11890.4632-0.21380.383623.1471-100.8346135.0134
250-0.56850.126-0.43890.30840.46510.64830.0932-0.03740.2535-0.00520.4306-0.41880.05690.2932-0.4033-0.06660.0358-0.02310.4657-0.13680.522134.3759-98.6864122.6971
2510.3650.07960.00590.05480.07490.31720.07610.10850.09910.0585-0.07020.0806-0.05320.2054-0.02510.105-0.32390.03370.4969-0.14150.15438.5942-91.3489124.3263
2520.17280.0637-0.11640.152-0.10550.0911-0.3492-0.28090.0064-0.02740.07340.0609-0.0446-0.05820.20110.70410.37410.08670.7054-0.10030.3524-33.7816-93.4385169.5219
2530.0408-0.03080.0228-0.0218-0.07210.0259-0.1770.08470.03860.08120.0583-0.1509-0.0792-0.00350.07250.40570.0716-0.00760.06990.02350.3463-27.3226-103.7597157.5847
2540.7145-0.1187-0.27411.46520.3581-0.0276-0.0972-0.42410.28880.20910.10060.1076-0.18710.03260.01660.42660.068-0.16170.3461-0.22470.2952-22.0314-98.2322165.5257
2550.2239-0.0047-0.00590.0833-0.0074-0.0192-0.1144-0.1892-0.12350.1115-0.14670.0243-0.1105-0.17220.25111.32940.23560.041.2861-0.11150.6754-32.2419-103.7166181.3305
2560.73110.10770.28030.2228-0.17520.20820.03860.1802-0.21810.22730.09250.0354-0.08810.0537-0.10670.34360.1335-0.01910.65030.32030.4846-34.8931-113.9104169.8393
2570.16960.00230.05520.3639-0.08960.07630.1550.07930.14640.2741-0.0979-0.1417-0.00080.1117-0.04470.2649-0.01420.05360.1748-0.02030.2217-21.3832-124.8901144.1185
2580.3599-0.31460.23930.61940.12880.31030.17970.0486-0.1748-0.138-0.28650.0703-0.1147-0.06720.09250.17610.0452-0.06980.2356-0.06220.1392-32.101-123.2603138.3719
2590.1981-0.20590.01620.272-0.24910.36010.18510.0607-0.127-0.04510.20250.30970.0371-0.1321-0.14260.32460.148-0.0352-0.04990.23570.0791-27.9849-141.4879137.6947
2600.0915-0.00510.04760.0788-0.10040.11140.07330.0489-0.0315-0.0089-0.1922-0.08980.09090.0632-0.01560.1430.1755-0.1867-0.09430.17040.2465-18.1057-140.2237145.38
261-0.0991-0.01380.04680.0285-0.16010.3167-0.0631-0.03090.03770.0013-0.0050.03520.01550.00920.04310.78050.1949-0.12280.6643-0.15980.6133-13.862-153.8005143.2644
262-0.2217-0.0086-0.02040.06160.23030.1638-0.3825-0.3999-0.1649-0.11070.05910.15330.19990.12440.23770.67340.45430.47630.9976-0.0950.964641.2323-163.211281.6173
2630.19410.0374-0.02340.1482-0.28470.2489-0.04680.0354-0.16580.0861-0.2221-0.43550.1434-0.10630.08050.2578-0.16550.23890.0392-0.4490.918334.0367-152.185491.3125
2640.52860.0010.0710.0461-0.03470.018-0.4002-0.136-0.33890.044-0.03740.07430.376-0.0940.42330.40670.01330.47020.6018-0.25360.93431.5179-160.563493.2574
265-0.10610.2706-0.02250.03720.09770.007-0.0196-0.0318-0.1791-0.3391-0.18580.01460.33010.10070.19011.53960.51280.51650.734-0.34311.565543.5965-169.818790.641
2660.06660.09260.01880.0675-0.03060.0132-0.11380.08410.0181-0.0048-0.48310.18180.130.50450.47050.45530.33970.33161.15130.10320.806252.0758-156.537996.1888
267-0.2170.193-0.06860.8799-0.51290.46220.18810.1926-0.19320.17150.29280.02950.09460.187-0.34630.06670.0109-0.04980.3205-0.20090.335629.4951-129.8606118.8276
268-0.2196-0.13040.09420.5078-0.19260.2228-0.1464-0.126-0.0235-0.11430.2036-0.2020.1879-0.2352-0.14680.1234-0.01290.01110.3762-0.15590.33232.6723-136.4226101.5771
2690.0444-0.0742-0.0161-0.0463-0.0809-0.1353-0.091-0.08870.437-0.15540.0023-0.45540.1315-0.08440.13080.094-0.06210.12270.6212-0.15750.575734.1468-124.4931103.7104
270-0.46960.2398-0.05750.11360.14910.69570.07420.0168-0.08970.06310.1318-0.00970.01920.6304-0.20080.0435-0.0157-0.17590.3824-0.16910.400634.9406-122.7793123.0115
2710.16240.25820.17580.1833-0.07090.1821-0.081-0.33060.2781-0.1062-0.2408-0.0697-0.05570.07180.25170.13490.1061-0.13010.44260.0430.40341.4159-130.2453125.2106
2720.1591-0.0057-0.02260.10190.00950.12360.1862-0.19010.21880.06580.2041-0.14280.12960.5588-0.36060.3027-0.23340.09351.2134-0.63670.802441.3862-148.293261.7054
273-0.2349-0.02260.32230.1643-0.01320.02730.21730.234-0.13270.0927-0.07720.2873-0.1720.3653-0.06010.4772-0.45890.41270.7925-0.82820.603643.1624-132.148265.847
274-0.14580.0509-0.03160.30760.06330.08820.0469-0.27290.18350.00820.20040.2603-0.01440.1615-0.1460.1697-0.10.22470.64-0.28380.508934.5499-137.269675.9483
275-0.62120.20520.88660.3029-0.05691.01950.46390.17390.07520.02780.3303-0.0528-0.40720.7918-0.36390.1325-0.31150.36141.2684-0.66940.629449.6595-140.110968.3892
2760.07780.04720.03750.01410.0070.0029-0.0324-0.10170.0513-0.0004-0.01710.0515-0.0043-0.06290.04150.7946-0.53860.49031.3157-0.44720.692451.349-124.161766.5389
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(chain 1 and resid 10:55)
2X-RAY DIFFRACTION2(chain 1 and resid 56:109)
3X-RAY DIFFRACTION3(chain 1 and resid 110:155)
4X-RAY DIFFRACTION4(chain 1 and resid 156:187)
5X-RAY DIFFRACTION5(chain 1 and resid 188:234)
6X-RAY DIFFRACTION6(chain 2 and resid 2:85)
7X-RAY DIFFRACTION7(chain 2 and resid 86:125)
8X-RAY DIFFRACTION8(chain 2 and resid 126:136)
9X-RAY DIFFRACTION9(chain 2 and resid 137:200)
10X-RAY DIFFRACTION10(chain 2 and resid 201:222)
11X-RAY DIFFRACTION11(chain 3 and resid 310:355)
12X-RAY DIFFRACTION12(chain 3 and resid 356:409)
13X-RAY DIFFRACTION13(chain 3 and resid 410:455)
14X-RAY DIFFRACTION14(chain 3 and resid 456:489)
15X-RAY DIFFRACTION15(chain 3 and resid 490:533)
16X-RAY DIFFRACTION16(chain 4 and resid 302:333)
17X-RAY DIFFRACTION17(chain 4 and resid 334:429)
18X-RAY DIFFRACTION18(chain 4 and resid 430:435)
19X-RAY DIFFRACTION19(chain 4 and resid 436:500)
20X-RAY DIFFRACTION20(chain 4 and resid 501:522)
21X-RAY DIFFRACTION21(chain A and resid 10:55)
22X-RAY DIFFRACTION22(chain A and resid 56:109)
23X-RAY DIFFRACTION23(chain A and resid 110:155)
24X-RAY DIFFRACTION24(chain A and resid 156:188)
25X-RAY DIFFRACTION25(chain A and resid 189:234)
26X-RAY DIFFRACTION26(chain B and resid 10:28)
27X-RAY DIFFRACTION27(chain B and resid 29:66)
28X-RAY DIFFRACTION28(chain B and resid 67:155)
29X-RAY DIFFRACTION29(chain B and resid 156:209)
30X-RAY DIFFRACTION30(chain B and resid 210:235)
31X-RAY DIFFRACTION31(chain C and resid 2:85)
32X-RAY DIFFRACTION32(chain C and resid 86:128)
33X-RAY DIFFRACTION33(chain C and resid 129:135)
34X-RAY DIFFRACTION34(chain C and resid 136:200)
35X-RAY DIFFRACTION35(chain C and resid 201:222)
36X-RAY DIFFRACTION36(chain D and resid 13:27)
37X-RAY DIFFRACTION37(chain D and resid 28:66)
38X-RAY DIFFRACTION38(chain D and resid 67:155)
39X-RAY DIFFRACTION39(chain D and resid 156:209)
40X-RAY DIFFRACTION40(chain D and resid 210:234)
41X-RAY DIFFRACTION41(chain E and resid 2:33)
42X-RAY DIFFRACTION42(chain E and resid 34:129)
43X-RAY DIFFRACTION43(chain E and resid 130:135)
44X-RAY DIFFRACTION44(chain E and resid 136:197)
45X-RAY DIFFRACTION45(chain E and resid 199:206)
46X-RAY DIFFRACTION46(chain F and resid 28:60)
47X-RAY DIFFRACTION47(chain F and resid 61:109)
48X-RAY DIFFRACTION48(chain F and resid 110:155)
49X-RAY DIFFRACTION49(chain F and resid 156:209)
50X-RAY DIFFRACTION50(chain F and resid 210:235)
51X-RAY DIFFRACTION51(chain G and resid 2:85)
52X-RAY DIFFRACTION52(chain G and resid 86:128)
53X-RAY DIFFRACTION53(chain G and resid 129:135)
54X-RAY DIFFRACTION54(chain G and resid 136:200)
55X-RAY DIFFRACTION55(chain G and resid 201:222)
56X-RAY DIFFRACTION56(chain H and resid 2:33)
57X-RAY DIFFRACTION57(chain H and resid 34:124)
58X-RAY DIFFRACTION58(chain H and resid 125:134)
59X-RAY DIFFRACTION59(chain H and resid 135:200)
60X-RAY DIFFRACTION60(chain H and resid 201:222)
61X-RAY DIFFRACTION61(chain I and resid 10:26)
62X-RAY DIFFRACTION62(chain I and resid 27:66)
63X-RAY DIFFRACTION63(chain I and resid 67:155)
64X-RAY DIFFRACTION64(chain I and resid 156:209)
65X-RAY DIFFRACTION65(chain I and resid 210:235)
66X-RAY DIFFRACTION66(chain J and resid 2:85)
67X-RAY DIFFRACTION67(chain J and resid 86:128)
68X-RAY DIFFRACTION68(chain J and resid 129:135)
69X-RAY DIFFRACTION69(chain J and resid 136:200)
70X-RAY DIFFRACTION70(chain J and resid 201:222)
71X-RAY DIFFRACTION71(chain K and resid 13:55)
72X-RAY DIFFRACTION72(chain K and resid 56:109)
73X-RAY DIFFRACTION73(chain K and resid 110:155)
74X-RAY DIFFRACTION74(chain K and resid 156:209)
75X-RAY DIFFRACTION75(chain K and resid 210:235)
76X-RAY DIFFRACTION76(chain L and resid 2:85)
77X-RAY DIFFRACTION77(chain L and resid 86:129)
78X-RAY DIFFRACTION78(chain L and resid 130:135)
79X-RAY DIFFRACTION79(chain L and resid 136:200)
80X-RAY DIFFRACTION80(chain L and resid 201:222)
81X-RAY DIFFRACTION81(chain M and resid 27:56)
82X-RAY DIFFRACTION82(chain M and resid 57:109)
83X-RAY DIFFRACTION83(chain M and resid 110:155)
84X-RAY DIFFRACTION84(chain M and resid 156:209)
85X-RAY DIFFRACTION85(chain M and resid 210:232)
86X-RAY DIFFRACTION86(chain N and resid 2:85)
87X-RAY DIFFRACTION87(chain N and resid 86:129)
88X-RAY DIFFRACTION88(chain N and resid 130:135)
89X-RAY DIFFRACTION89(chain N and resid 136:200)
90X-RAY DIFFRACTION90(chain N and resid 201:222)
91X-RAY DIFFRACTION91(chain O and resid 10:55)
92X-RAY DIFFRACTION92(chain O and resid 56:109)
93X-RAY DIFFRACTION93(chain O and resid 110:155)
94X-RAY DIFFRACTION94(chain O and resid 156:209)
95X-RAY DIFFRACTION95(chain O and resid 210:235)
96X-RAY DIFFRACTION96(chain P and resid 2:85)
97X-RAY DIFFRACTION97(chain P and resid 86:128)
98X-RAY DIFFRACTION98(chain P and resid 129:135)
99X-RAY DIFFRACTION99(chain P and resid 136:200)
100X-RAY DIFFRACTION100(chain P and resid 201:222)
101X-RAY DIFFRACTION101(chain Q and resid 10:26)
102X-RAY DIFFRACTION102(chain Q and resid 27:56)
103X-RAY DIFFRACTION103(chain Q and resid 57:155)
104X-RAY DIFFRACTION104(chain Q and resid 156:207)
105X-RAY DIFFRACTION105(chain Q and resid 208:234)
106X-RAY DIFFRACTION106(chain R and resid 2:85)
107X-RAY DIFFRACTION107(chain R and resid 86:125)
108X-RAY DIFFRACTION108(chain R and resid 126:136)
109X-RAY DIFFRACTION109(chain R and resid 137:200)
110X-RAY DIFFRACTION110(chain R and resid 201:222)
111X-RAY DIFFRACTION111(chain S and resid 10:16)
112X-RAY DIFFRACTION112(chain S and resid 17:89)
113X-RAY DIFFRACTION113(chain S and resid 90:155)
114X-RAY DIFFRACTION114(chain S and resid 156:209)
115X-RAY DIFFRACTION115(chain S and resid 210:235)
116X-RAY DIFFRACTION116(chain T and resid 2:85)
117X-RAY DIFFRACTION117(chain T and resid 86:128)
118X-RAY DIFFRACTION118(chain T and resid 129:136)
119X-RAY DIFFRACTION119(chain T and resid 137:198)
120X-RAY DIFFRACTION120(chain T and resid 199:222)
121X-RAY DIFFRACTION121(chain U and resid 10:55)
122X-RAY DIFFRACTION122(chain U and resid 56:109)
123X-RAY DIFFRACTION123(chain U and resid 110:155)
124X-RAY DIFFRACTION124(chain U and resid 156:188)
125X-RAY DIFFRACTION125(chain U and resid 189:235)
126X-RAY DIFFRACTION126(chain V and resid 2:33)
127X-RAY DIFFRACTION127(chain V and resid 34:124)
128X-RAY DIFFRACTION128(chain V and resid 125:136)
129X-RAY DIFFRACTION129(chain V and resid 137:200)
130X-RAY DIFFRACTION130(chain V and resid 201:224)
131X-RAY DIFFRACTION131(chain W and resid 13:28)
132X-RAY DIFFRACTION132(chain W and resid 29:66)
133X-RAY DIFFRACTION133(chain W and resid 67:155)
134X-RAY DIFFRACTION134(chain W and resid 156:209)
135X-RAY DIFFRACTION135(chain W and resid 210:234)
136X-RAY DIFFRACTION136(chain X and resid 2:85)
137X-RAY DIFFRACTION137(chain X and resid 86:125)
138X-RAY DIFFRACTION138(chain X and resid 126:135)
139X-RAY DIFFRACTION139(chain X and resid 136:200)
140X-RAY DIFFRACTION140(chain X and resid 201:222)
141X-RAY DIFFRACTION141(chain Y and resid 11:55)
142X-RAY DIFFRACTION142(chain Y and resid 56:109)
143X-RAY DIFFRACTION143(chain Y and resid 110:150)
144X-RAY DIFFRACTION144(chain Y and resid 151:228)
145X-RAY DIFFRACTION145(chain Y and resid 229:235)
146X-RAY DIFFRACTION146(chain Z and resid 2:85)
147X-RAY DIFFRACTION147(chain Z and resid 86:128)
148X-RAY DIFFRACTION148(chain Z and resid 129:136)
149X-RAY DIFFRACTION149(chain Z and resid 137:200)
150X-RAY DIFFRACTION150(chain Z and resid 201:222)
151X-RAY DIFFRACTION151(chain a and resid 310:367)
152X-RAY DIFFRACTION152(chain a and resid 368:409)
153X-RAY DIFFRACTION153(chain a and resid 410:442)
154X-RAY DIFFRACTION154(chain a and resid 443:481)
155X-RAY DIFFRACTION155(chain a and resid 482:534)
156X-RAY DIFFRACTION156(chain b and resid 310:335)
157X-RAY DIFFRACTION157(chain b and resid 336:358)
158X-RAY DIFFRACTION158(chain b and resid 359:411)
159X-RAY DIFFRACTION159(chain b and resid 412:450)
160X-RAY DIFFRACTION160(chain b and resid 451:488)
161X-RAY DIFFRACTION161(chain b and resid 489:534)
162X-RAY DIFFRACTION162(chain c and resid 302:357)
163X-RAY DIFFRACTION163(chain c and resid 358:422)
164X-RAY DIFFRACTION164(chain c and resid 423:474)
165X-RAY DIFFRACTION165(chain c and resid 475:497)
166X-RAY DIFFRACTION166(chain c and resid 498:522)
167X-RAY DIFFRACTION167(chain d and resid 310:355)
168X-RAY DIFFRACTION168(chain d and resid 356:397)
169X-RAY DIFFRACTION169(chain d and resid 398:455)
170X-RAY DIFFRACTION170(chain d and resid 456:481)
171X-RAY DIFFRACTION171(chain d and resid 482:534)
172X-RAY DIFFRACTION172(chain e and resid 302:385)
173X-RAY DIFFRACTION173(chain e and resid 386:424)
174X-RAY DIFFRACTION174(chain e and resid 425:434)
175X-RAY DIFFRACTION175(chain e and resid 435:497)
176X-RAY DIFFRACTION176(chain e and resid 498:522)
177X-RAY DIFFRACTION177(chain f and resid 310:355)
178X-RAY DIFFRACTION178(chain f and resid 356:432)
179X-RAY DIFFRACTION179(chain f and resid 433:466)
180X-RAY DIFFRACTION180(chain f and resid 467:509)
181X-RAY DIFFRACTION181(chain f and resid 510:534)
182X-RAY DIFFRACTION182(chain g and resid 302:333)
183X-RAY DIFFRACTION183(chain g and resid 334:404)
184X-RAY DIFFRACTION184(chain g and resid 405:439)
185X-RAY DIFFRACTION185(chain g and resid 440:497)
186X-RAY DIFFRACTION186(chain g and resid 498:522)
187X-RAY DIFFRACTION187(chain h and resid 302:322)
188X-RAY DIFFRACTION188(chain h and resid 323:429)
189X-RAY DIFFRACTION189(chain h and resid 430:435)
190X-RAY DIFFRACTION190(chain h and resid 436:500)
191X-RAY DIFFRACTION191(chain h and resid 501:522)
192X-RAY DIFFRACTION192(chain i and resid 310:335)
193X-RAY DIFFRACTION193(chain i and resid 336:365)
194X-RAY DIFFRACTION194(chain i and resid 366:421)
195X-RAY DIFFRACTION195(chain i and resid 422:486)
196X-RAY DIFFRACTION196(chain i and resid 487:534)
197X-RAY DIFFRACTION197(chain j and resid 302:333)
198X-RAY DIFFRACTION198(chain j and resid 334:387)
199X-RAY DIFFRACTION199(chain j and resid 388:445)
200X-RAY DIFFRACTION200(chain j and resid 446:480)
201X-RAY DIFFRACTION201(chain j and resid 481:522)
202X-RAY DIFFRACTION202(chain k and resid 310:359)
203X-RAY DIFFRACTION203(chain k and resid 360:413)
204X-RAY DIFFRACTION204(chain k and resid 414:450)
205X-RAY DIFFRACTION205(chain k and resid 451:512)
206X-RAY DIFFRACTION206(chain k and resid 513:535)
207X-RAY DIFFRACTION207(chain l and resid 302:364)
208X-RAY DIFFRACTION208(chain l and resid 365:424)
209X-RAY DIFFRACTION209(chain l and resid 425:436)
210X-RAY DIFFRACTION210(chain l and resid 437:501)
211X-RAY DIFFRACTION211(chain l and resid 502:522)
212X-RAY DIFFRACTION212(chain m and resid 310:351)
213X-RAY DIFFRACTION213(chain m and resid 352:408)
214X-RAY DIFFRACTION214(chain m and resid 409:455)
215X-RAY DIFFRACTION215(chain m and resid 456:507)
216X-RAY DIFFRACTION216(chain m and resid 508:531)
217X-RAY DIFFRACTION217(chain n and resid 302:367)
218X-RAY DIFFRACTION218(chain n and resid 368:422)
219X-RAY DIFFRACTION219(chain n and resid 423:432)
220X-RAY DIFFRACTION220(chain n and resid 433:465)
221X-RAY DIFFRACTION221(chain n and resid 466:522)
222X-RAY DIFFRACTION222(chain o and resid 310:358)
223X-RAY DIFFRACTION223(chain o and resid 359:397)
224X-RAY DIFFRACTION224(chain o and resid 398:444)
225X-RAY DIFFRACTION225(chain o and resid 445:477)
226X-RAY DIFFRACTION226(chain o and resid 478:535)
227X-RAY DIFFRACTION227(chain p and resid 302:353)
228X-RAY DIFFRACTION228(chain p and resid 354:424)
229X-RAY DIFFRACTION229(chain p and resid 425:434)
230X-RAY DIFFRACTION230(chain p and resid 435:470)
231X-RAY DIFFRACTION231(chain p and resid 471:522)
232X-RAY DIFFRACTION232(chain q and resid 310:359)
233X-RAY DIFFRACTION233(chain q and resid 360:395)
234X-RAY DIFFRACTION234(chain q and resid 396:442)
235X-RAY DIFFRACTION235(chain q and resid 443:509)
236X-RAY DIFFRACTION236(chain q and resid 510:535)
237X-RAY DIFFRACTION237(chain r and resid 302:348)
238X-RAY DIFFRACTION238(chain r and resid 349:380)
239X-RAY DIFFRACTION239(chain r and resid 381:435)
240X-RAY DIFFRACTION240(chain r and resid 436:463)
241X-RAY DIFFRACTION241(chain r and resid 464:522)
242X-RAY DIFFRACTION242(chain s and resid 310:323)
243X-RAY DIFFRACTION243(chain s and resid 324:392)
244X-RAY DIFFRACTION244(chain s and resid 393:458)
245X-RAY DIFFRACTION245(chain s and resid 459:506)
246X-RAY DIFFRACTION246(chain s and resid 507:535)
247X-RAY DIFFRACTION247(chain t and resid 302:367)
248X-RAY DIFFRACTION248(chain t and resid 368:402)
249X-RAY DIFFRACTION249(chain t and resid 403:446)
250X-RAY DIFFRACTION250(chain t and resid 447:497)
251X-RAY DIFFRACTION251(chain t and resid 498:522)
252X-RAY DIFFRACTION252(chain u and resid 310:348)
253X-RAY DIFFRACTION253(chain u and resid 349:391)
254X-RAY DIFFRACTION254(chain u and resid 392:453)
255X-RAY DIFFRACTION255(chain u and resid 454:488)
256X-RAY DIFFRACTION256(chain u and resid 489:535)
257X-RAY DIFFRACTION257(chain v and resid 302:374)
258X-RAY DIFFRACTION258(chain v and resid 375:434)
259X-RAY DIFFRACTION259(chain v and resid 435:465)
260X-RAY DIFFRACTION260(chain v and resid 466:517)
261X-RAY DIFFRACTION261(chain v and resid 518:523)
262X-RAY DIFFRACTION262(chain w and resid 310:349)
263X-RAY DIFFRACTION263(chain w and resid 350:389)
264X-RAY DIFFRACTION264(chain w and resid 390:438)
265X-RAY DIFFRACTION265(chain w and resid 439:477)
266X-RAY DIFFRACTION266(chain w and resid 478:535)
267X-RAY DIFFRACTION267(chain x and resid 302:336)
268X-RAY DIFFRACTION268(chain x and resid 337:384)
269X-RAY DIFFRACTION269(chain x and resid 385:438)
270X-RAY DIFFRACTION270(chain x and resid 439:496)
271X-RAY DIFFRACTION271(chain x and resid 497:522)
272X-RAY DIFFRACTION272(chain y and resid 310:339)
273X-RAY DIFFRACTION273(chain y and resid 340:366)
274X-RAY DIFFRACTION274(chain y and resid 367:410)
275X-RAY DIFFRACTION275(chain y and resid 411:518)
276X-RAY DIFFRACTION276(chain y and resid 519:535)

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