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- PDB-3wvl: Crystal structure of the football-shaped GroEL-GroES complex (Gro... -

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Basic information

Entry
Database: PDB / ID: 3wvl
TitleCrystal structure of the football-shaped GroEL-GroES complex (GroEL: GroES2:ATP14) from Escherichia coli
Components
  • 10 kDa chaperonin
  • 60 kDa chaperonin
KeywordsHYDROLASE / Protein folding / ATP Hydrolysis / Denaturing proteins
Function / homology
Function and homology information


GroEL-GroES complex / chaperonin ATPase / virion assembly / : / protein folding chaperone / isomerase activity / ATP-dependent protein folding chaperone / response to radiation / unfolded protein binding / protein folding ...GroEL-GroES complex / chaperonin ATPase / virion assembly / : / protein folding chaperone / isomerase activity / ATP-dependent protein folding chaperone / response to radiation / unfolded protein binding / protein folding / protein-folding chaperone binding / response to heat / protein refolding / magnesium ion binding / ATP hydrolysis activity / ATP binding / metal ion binding / identical protein binding / membrane / cytosol
Similarity search - Function
10 Kd Chaperonin, Protein Cpn10; Chain O / GroES chaperonin / GROEL; domain 1 / GroEL-like equatorial domain / GROEL; domain 2 / TCP-1-like chaperonin intermediate domain / Chaperonin GroES, conserved site / Chaperonins cpn10 signature. / Chaperonin 10 Kd subunit / GroEL ...10 Kd Chaperonin, Protein Cpn10; Chain O / GroES chaperonin / GROEL; domain 1 / GroEL-like equatorial domain / GROEL; domain 2 / TCP-1-like chaperonin intermediate domain / Chaperonin GroES, conserved site / Chaperonins cpn10 signature. / Chaperonin 10 Kd subunit / GroEL / GroEL / GroES chaperonin family / GroES chaperonin superfamily / Chaperonin 10 Kd subunit / Chaperonin Cpn60, conserved site / Chaperonins cpn60 signature. / Chaperonin Cpn60/GroEL / GroEL-like equatorial domain superfamily / TCP-1-like chaperonin intermediate domain superfamily / GroEL-like apical domain superfamily / TCP-1/cpn60 chaperonin family / Chaperonin Cpn60/GroEL/TCP-1 family / GroES-like superfamily / 3-Layer(bba) Sandwich / Roll / 2-Layer Sandwich / Orthogonal Bundle / Mainly Beta / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
ADENOSINE-5'-TRIPHOSPHATE / : / Chaperonin GroEL / Co-chaperonin GroES
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.788 Å
AuthorsKoike-Takeshita, A. / Arakawa, T. / Taguchi, H. / Shimamura, T.
CitationJournal: J.Mol.Biol. / Year: 2014
Title: Crystal structure of a symmetric football-shaped GroEL:GroES2-ATP14 complex determined at 3.8 angstrom reveals rearrangement between two GroEL rings.
Authors: Koike-Takeshita, A. / Arakawa, T. / Taguchi, H. / Shimamura, T.
History
DepositionMay 23, 2014Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Sep 17, 2014Provider: repository / Type: Initial release
Revision 1.1Aug 24, 2022Group: Database references / Derived calculations
Category: citation / database_2 ...citation / database_2 / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.2Nov 8, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 60 kDa chaperonin
B: 60 kDa chaperonin
C: 60 kDa chaperonin
D: 60 kDa chaperonin
E: 60 kDa chaperonin
F: 60 kDa chaperonin
G: 60 kDa chaperonin
H: 60 kDa chaperonin
I: 60 kDa chaperonin
J: 60 kDa chaperonin
K: 60 kDa chaperonin
L: 60 kDa chaperonin
M: 60 kDa chaperonin
N: 60 kDa chaperonin
O: 10 kDa chaperonin
P: 10 kDa chaperonin
Q: 10 kDa chaperonin
R: 10 kDa chaperonin
S: 10 kDa chaperonin
T: 10 kDa chaperonin
U: 10 kDa chaperonin
V: 10 kDa chaperonin
W: 10 kDa chaperonin
X: 10 kDa chaperonin
Y: 10 kDa chaperonin
Z: 10 kDa chaperonin
a: 10 kDa chaperonin
b: 10 kDa chaperonin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)955,85370
Polymers947,86528
Non-polymers7,98842
Water00
1
A: 60 kDa chaperonin
B: 60 kDa chaperonin
C: 60 kDa chaperonin
D: 60 kDa chaperonin
E: 60 kDa chaperonin
F: 60 kDa chaperonin
G: 60 kDa chaperonin
O: 10 kDa chaperonin
P: 10 kDa chaperonin
Q: 10 kDa chaperonin
R: 10 kDa chaperonin
S: 10 kDa chaperonin
T: 10 kDa chaperonin
U: 10 kDa chaperonin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)477,92635
Polymers473,93214
Non-polymers3,99421
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area43320 Å2
ΔGint-208 kcal/mol
Surface area183090 Å2
MethodPISA
2
H: 60 kDa chaperonin
I: 60 kDa chaperonin
J: 60 kDa chaperonin
K: 60 kDa chaperonin
L: 60 kDa chaperonin
M: 60 kDa chaperonin
N: 60 kDa chaperonin
V: 10 kDa chaperonin
W: 10 kDa chaperonin
X: 10 kDa chaperonin
Y: 10 kDa chaperonin
Z: 10 kDa chaperonin
a: 10 kDa chaperonin
b: 10 kDa chaperonin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)477,92635
Polymers473,93214
Non-polymers3,99421
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area43580 Å2
ΔGint-208 kcal/mol
Surface area183380 Å2
MethodPISA
Unit cell
Length a, b, c (Å)160.280, 217.117, 198.481
Angle α, β, γ (deg.)90.00, 98.02, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11CHAIN A AND (RESID 2:136 OR RESID 411:602)
21CHAIN B AND (RESID 2:136 OR RESID 411:602)
31CHAIN C AND (RESID 2:136 OR RESID 411:602)
41CHAIN D AND (RESID 2:136 OR RESID 411:602)
51CHAIN E AND (RESID 2:136 OR RESID 411:602)
61CHAIN F AND (RESID 2:136 OR RESID 411:602)
71CHAIN G AND (RESID 2:136 OR RESID 411:602)
81CHAIN H AND (RESID 2:136 OR RESID 411:602)
91CHAIN I AND (RESID 2:136 OR RESID 411:602)
101CHAIN J AND (RESID 2:136 OR RESID 411:602)
111CHAIN K AND (RESID 2:136 OR RESID 411:602)
121CHAIN L AND (RESID 2:136 OR RESID 411:602)
131CHAIN M AND (RESID 2:136 OR RESID 411:602)
141CHAIN N AND (RESID 2:136 OR RESID 411:602)
12CHAIN A AND (RESID 137:192 OR RESID 375:410)
22CHAIN B AND (RESID 137:192 OR RESID 375:410)
32CHAIN C AND (RESID 137:192 OR RESID 375:410)
42CHAIN D AND (RESID 137:192 OR RESID 375:410)
52CHAIN E AND (RESID 137:192 OR RESID 375:410)
62CHAIN F AND (RESID 137:192 OR RESID 375:410)
72CHAIN G AND (RESID 137:192 OR RESID 375:410)
82CHAIN H AND (RESID 137:192 OR RESID 375:410)
92CHAIN I AND (RESID 137:192 OR RESID 375:410)
102CHAIN J AND (RESID 137:192 OR RESID 375:410)
112CHAIN K AND (RESID 137:192 OR RESID 375:410)
122CHAIN L AND (RESID 137:192 OR RESID 375:410)
132CHAIN M AND (RESID 137:192 OR RESID 375:410)
142CHAIN N AND (RESID 137:192 OR RESID 375:410)
13CHAIN A RESID 193:374
23CHAIN B RESID 193:374
33CHAIN C RESID 193:374
43CHAIN D RESID 193:374
53CHAIN E RESID 193:374
63CHAIN F RESID 193:374
73CHAIN G RESID 193:374
83CHAIN H RESID 193:374
93CHAIN I RESID 193:374
103CHAIN J RESID 193:374
113CHAIN K RESID 193:374
123CHAIN L RESID 193:374
133CHAIN M RESID 193:374
143CHAIN N RESID 193:374
14CHAIN O RESID 1:97
24CHAIN P RESID 1:97
34CHAIN Q RESID 1:97
44CHAIN R RESID 1:97
54CHAIN S RESID 1:97
64CHAIN T RESID 1:97
74CHAIN U RESID 1:97
84CHAIN V RESID 1:97
94CHAIN W RESID 1:97
104CHAIN X RESID 1:97
114CHAIN Y RESID 1:97
124CHAIN Z RESID 1:97
134CHAIN a RESID 1:97
144CHAIN b RESID 1:97

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111CHAIN A AND (RESID 2:136 OR RESID 411:602)A2 - 136
121CHAIN A AND (RESID 2:136 OR RESID 411:602)A411 - 602
211CHAIN B AND (RESID 2:136 OR RESID 411:602)B2 - 136
221CHAIN B AND (RESID 2:136 OR RESID 411:602)B411 - 602
311CHAIN C AND (RESID 2:136 OR RESID 411:602)C2 - 136
321CHAIN C AND (RESID 2:136 OR RESID 411:602)C411 - 602
411CHAIN D AND (RESID 2:136 OR RESID 411:602)D2 - 136
421CHAIN D AND (RESID 2:136 OR RESID 411:602)D411 - 602
511CHAIN E AND (RESID 2:136 OR RESID 411:602)E2 - 136
521CHAIN E AND (RESID 2:136 OR RESID 411:602)E411 - 602
611CHAIN F AND (RESID 2:136 OR RESID 411:602)F2 - 136
621CHAIN F AND (RESID 2:136 OR RESID 411:602)F411 - 602
711CHAIN G AND (RESID 2:136 OR RESID 411:602)G2 - 136
721CHAIN G AND (RESID 2:136 OR RESID 411:602)G411 - 602
811CHAIN H AND (RESID 2:136 OR RESID 411:602)H2 - 136
821CHAIN H AND (RESID 2:136 OR RESID 411:602)H411 - 602
911CHAIN I AND (RESID 2:136 OR RESID 411:602)I2 - 136
921CHAIN I AND (RESID 2:136 OR RESID 411:602)I411 - 602
1011CHAIN J AND (RESID 2:136 OR RESID 411:602)J2 - 136
1021CHAIN J AND (RESID 2:136 OR RESID 411:602)J411 - 602
1111CHAIN K AND (RESID 2:136 OR RESID 411:602)K2 - 136
1121CHAIN K AND (RESID 2:136 OR RESID 411:602)K411 - 602
1211CHAIN L AND (RESID 2:136 OR RESID 411:602)L2 - 136
1221CHAIN L AND (RESID 2:136 OR RESID 411:602)L411 - 602
1311CHAIN M AND (RESID 2:136 OR RESID 411:602)M2 - 136
1321CHAIN M AND (RESID 2:136 OR RESID 411:602)M411 - 602
1411CHAIN N AND (RESID 2:136 OR RESID 411:602)N2 - 136
1421CHAIN N AND (RESID 2:136 OR RESID 411:602)N411 - 602
112CHAIN A AND (RESID 137:192 OR RESID 375:410)A137 - 192
122CHAIN A AND (RESID 137:192 OR RESID 375:410)A375 - 410
212CHAIN B AND (RESID 137:192 OR RESID 375:410)B137 - 192
222CHAIN B AND (RESID 137:192 OR RESID 375:410)B375 - 410
312CHAIN C AND (RESID 137:192 OR RESID 375:410)C137 - 192
322CHAIN C AND (RESID 137:192 OR RESID 375:410)C375 - 410
412CHAIN D AND (RESID 137:192 OR RESID 375:410)D137 - 192
422CHAIN D AND (RESID 137:192 OR RESID 375:410)D375 - 410
512CHAIN E AND (RESID 137:192 OR RESID 375:410)E137 - 192
522CHAIN E AND (RESID 137:192 OR RESID 375:410)E375 - 410
612CHAIN F AND (RESID 137:192 OR RESID 375:410)F137 - 192
622CHAIN F AND (RESID 137:192 OR RESID 375:410)F375 - 410
712CHAIN G AND (RESID 137:192 OR RESID 375:410)G137 - 192
722CHAIN G AND (RESID 137:192 OR RESID 375:410)G375 - 410
812CHAIN H AND (RESID 137:192 OR RESID 375:410)H137 - 192
822CHAIN H AND (RESID 137:192 OR RESID 375:410)H375 - 410
912CHAIN I AND (RESID 137:192 OR RESID 375:410)I137 - 192
922CHAIN I AND (RESID 137:192 OR RESID 375:410)I375 - 410
1012CHAIN J AND (RESID 137:192 OR RESID 375:410)J137 - 192
1022CHAIN J AND (RESID 137:192 OR RESID 375:410)J375 - 410
1112CHAIN K AND (RESID 137:192 OR RESID 375:410)K137 - 192
1122CHAIN K AND (RESID 137:192 OR RESID 375:410)K375 - 410
1212CHAIN L AND (RESID 137:192 OR RESID 375:410)L137 - 192
1222CHAIN L AND (RESID 137:192 OR RESID 375:410)L375 - 410
1312CHAIN M AND (RESID 137:192 OR RESID 375:410)M137 - 192
1322CHAIN M AND (RESID 137:192 OR RESID 375:410)M375 - 410
1412CHAIN N AND (RESID 137:192 OR RESID 375:410)N137 - 192
1422CHAIN N AND (RESID 137:192 OR RESID 375:410)N375 - 410
113CHAIN A AND RESID 193:374A0
213CHAIN B AND RESID 193:374B0
313CHAIN C AND RESID 193:374C0
413CHAIN D AND RESID 193:374D0
513CHAIN E AND RESID 193:374E0
613CHAIN F AND RESID 193:374F0
713CHAIN G AND RESID 193:374G0
813CHAIN H AND RESID 193:374H0
913CHAIN I AND RESID 193:374I0
1013CHAIN J AND RESID 193:374J0
1113CHAIN K AND RESID 193:374K0
1213CHAIN L AND RESID 193:374L0
1313CHAIN M AND RESID 193:374M0
1413CHAIN N AND RESID 193:374N0
114CHAIN O AND RESID 1:97O0
214CHAIN P AND RESID 1:97P0
314CHAIN Q AND RESID 1:97Q0
414CHAIN R AND RESID 1:97R0
514CHAIN S AND RESID 1:97S0
614CHAIN T AND RESID 1:97T0
714CHAIN U AND RESID 1:97U0
814CHAIN V AND RESID 1:97V0
914CHAIN W AND RESID 1:97W0
1014CHAIN X AND RESID 1:97X0
1114CHAIN Y AND RESID 1:97Y0
1214CHAIN Z AND RESID 1:97Z0
1314CHAIN a AND RESID 1:97a0
1414CHAIN b AND RESID 1:97b0

NCS ensembles :
ID
1
2
3
4

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Components

#1: Protein
60 kDa chaperonin / GroEL protein / Protein Cpn60


Mass: 57303.688 Da / Num. of mol.: 14 / Mutation: D52A, D398A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: groL, groEL, mopA, b4143, JW4103 / Production host: Escherichia coli (E. coli) / References: UniProt: P0A6F5, EC: 3.6.4.9
#2: Protein
10 kDa chaperonin / GroES protein / Protein Cpn10


Mass: 10400.938 Da / Num. of mol.: 14
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: groS, groES, mopB, b4142, JW4102 / Production host: Escherichia coli (E. coli) / References: UniProt: P0A6F9, EC: 3.6.4.9
#3: Chemical
ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE


Mass: 507.181 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C10H16N5O13P3 / Comment: ATP, energy-carrying molecule*YM
#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: Mg
#5: Chemical
ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: K

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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: 3.61 Å3/Da / Density % sol: 65.89 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: 35% PEG 550 MME, 0.1M HEPES, 1mM ATP, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 95 K
Diffraction sourceSource: SYNCHROTRON / Site: SPring-8 / Beamline: BL32XU / Wavelength: 1 Å
DetectorType: RAYONIX MX225HE / Detector: CCD / Date: Jun 28, 2012
RadiationMonochromator: liquid-nitrogen-cooled double crystal monochromator
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.7→50 Å / Num. all: 134954 / Num. obs: 129961 / % possible obs: 96.3 % / Observed criterion σ(F): 3 / Observed criterion σ(I): 3 / Redundancy: 2.9 % / Rmerge(I) obs: 0.161 / Net I/σ(I): 4.6
Reflection shellResolution: 3.77→3.91 Å / Redundancy: 1.4 % / Rmerge(I) obs: 0.542 / Mean I/σ(I) obs: 1.4 / % possible all: 82.6

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Processing

Software
NameVersionClassification
BSSdata collection
PHASERphasing
PHENIX(phenix.refine: dev_1589)refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1PCQ

1pcq


Resolution: 3.788→49.557 Å / SU ML: 0.44 / σ(F): 1.34 / Phase error: 29.78 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2496 6081 5.01 %
Rwork0.2114 --
obs0.2134 121466 91.03 %
all-134900 -
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.788→49.557 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms64078 0 462 0 64540
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00464988
X-RAY DIFFRACTIONf_angle_d0.73387808
X-RAY DIFFRACTIONf_dihedral_angle_d13.92924556
X-RAY DIFFRACTIONf_chiral_restr0.03310668
X-RAY DIFFRACTIONf_plane_restr0.00311396
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A16005X-RAY DIFFRACTION15.559TORSIONAL
12B16005X-RAY DIFFRACTION15.559TORSIONAL
13C16005X-RAY DIFFRACTION15.559TORSIONAL
14D16005X-RAY DIFFRACTION15.559TORSIONAL
15E16005X-RAY DIFFRACTION15.559TORSIONAL
16F16005X-RAY DIFFRACTION15.559TORSIONAL
17G16005X-RAY DIFFRACTION15.559TORSIONAL
18H16005X-RAY DIFFRACTION15.559TORSIONAL
19I16005X-RAY DIFFRACTION15.559TORSIONAL
110J16005X-RAY DIFFRACTION15.559TORSIONAL
111K16005X-RAY DIFFRACTION15.559TORSIONAL
112L16005X-RAY DIFFRACTION15.559TORSIONAL
113M16005X-RAY DIFFRACTION15.559TORSIONAL
114N16005X-RAY DIFFRACTION15.559TORSIONAL
21A5748X-RAY DIFFRACTION15.559TORSIONAL
22B5748X-RAY DIFFRACTION15.559TORSIONAL
23C5748X-RAY DIFFRACTION15.559TORSIONAL
24D5748X-RAY DIFFRACTION15.559TORSIONAL
25E5748X-RAY DIFFRACTION15.559TORSIONAL
26F5748X-RAY DIFFRACTION15.559TORSIONAL
27G5748X-RAY DIFFRACTION15.559TORSIONAL
28H5748X-RAY DIFFRACTION15.559TORSIONAL
29I5748X-RAY DIFFRACTION15.559TORSIONAL
210J5748X-RAY DIFFRACTION15.559TORSIONAL
211K5748X-RAY DIFFRACTION15.559TORSIONAL
212L5748X-RAY DIFFRACTION15.559TORSIONAL
213M5748X-RAY DIFFRACTION15.559TORSIONAL
214N5748X-RAY DIFFRACTION15.559TORSIONAL
31A11946X-RAY DIFFRACTION15.559TORSIONAL
32B11946X-RAY DIFFRACTION15.559TORSIONAL
33C11946X-RAY DIFFRACTION15.559TORSIONAL
34D11946X-RAY DIFFRACTION15.559TORSIONAL
35E11946X-RAY DIFFRACTION15.559TORSIONAL
36F11946X-RAY DIFFRACTION15.559TORSIONAL
37G11946X-RAY DIFFRACTION15.559TORSIONAL
38H11946X-RAY DIFFRACTION15.559TORSIONAL
39I11946X-RAY DIFFRACTION15.559TORSIONAL
310J11946X-RAY DIFFRACTION15.559TORSIONAL
311K11946X-RAY DIFFRACTION15.559TORSIONAL
312L11946X-RAY DIFFRACTION15.559TORSIONAL
313M11946X-RAY DIFFRACTION15.559TORSIONAL
314N11946X-RAY DIFFRACTION15.559TORSIONAL
41O6247X-RAY DIFFRACTION15.559TORSIONAL
42P6247X-RAY DIFFRACTION15.559TORSIONAL
43Q6247X-RAY DIFFRACTION15.559TORSIONAL
44R6247X-RAY DIFFRACTION15.559TORSIONAL
45S6247X-RAY DIFFRACTION15.559TORSIONAL
46T6247X-RAY DIFFRACTION15.559TORSIONAL
47U6247X-RAY DIFFRACTION15.559TORSIONAL
48V6247X-RAY DIFFRACTION15.559TORSIONAL
49W6247X-RAY DIFFRACTION15.559TORSIONAL
410X6247X-RAY DIFFRACTION15.559TORSIONAL
411Y6247X-RAY DIFFRACTION15.559TORSIONAL
412Z6247X-RAY DIFFRACTION15.559TORSIONAL
413a6247X-RAY DIFFRACTION15.559TORSIONAL
414b6247X-RAY DIFFRACTION15.559TORSIONAL
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.7881-3.83110.2987360.2492703X-RAY DIFFRACTION17
3.8311-3.87620.30991310.27922459X-RAY DIFFRACTION59
3.8762-3.92340.32541950.28153613X-RAY DIFFRACTION87
3.9234-3.97310.32112100.26863997X-RAY DIFFRACTION95
3.9731-4.02530.28942070.27244079X-RAY DIFFRACTION96
4.0253-4.08050.32092030.26183995X-RAY DIFFRACTION96
4.0805-4.13870.30362240.24693995X-RAY DIFFRACTION95
4.1387-4.20050.25612340.24594016X-RAY DIFFRACTION96
4.2005-4.26610.30412210.24434034X-RAY DIFFRACTION96
4.2661-4.3360.30382210.24914032X-RAY DIFFRACTION96
4.336-4.41070.28282140.25384009X-RAY DIFFRACTION95
4.4107-4.49080.28412080.23364020X-RAY DIFFRACTION96
4.4908-4.57720.29962000.22864115X-RAY DIFFRACTION96
4.5772-4.67050.26492200.22733977X-RAY DIFFRACTION96
4.6705-4.7720.25342330.21454042X-RAY DIFFRACTION96
4.772-4.88290.26211790.21474087X-RAY DIFFRACTION96
4.8829-5.00490.27371930.21714096X-RAY DIFFRACTION96
5.0049-5.14010.24922120.21074061X-RAY DIFFRACTION96
5.1401-5.29120.27292300.22264036X-RAY DIFFRACTION96
5.2912-5.46180.26792220.22934034X-RAY DIFFRACTION96
5.4618-5.65670.24222050.22624079X-RAY DIFFRACTION96
5.6567-5.88290.26882220.21994087X-RAY DIFFRACTION97
5.8829-6.15010.24562090.21554059X-RAY DIFFRACTION96
6.1501-6.47370.26811990.22744079X-RAY DIFFRACTION96
6.4737-6.87830.27362130.20274071X-RAY DIFFRACTION96
6.8783-7.40780.25822150.19154072X-RAY DIFFRACTION96
7.4078-8.15030.20732140.17424057X-RAY DIFFRACTION96
8.1503-9.32290.1672180.15034048X-RAY DIFFRACTION95
9.3229-11.72020.16232240.13993854X-RAY DIFFRACTION91
11.7202-49.56150.24011690.20833579X-RAY DIFFRACTION82
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)
11.807-0.0254-0.02043.2641-0.1360.7276-0.191-0.60590.19980.4620.11770.0175-0.1947-0.19740.07260.99670.1010.01390.7716-0.16510.537514.29363.580991.7482
22.01661.2566-0.62961.7953-0.43771.0029-0.0246-0.0670.40190.3087-0.0015-0.1622-0.5912-0.16510.0230.96570.099-0.05030.4971-0.11240.791734.466231.369570.0728
33.34890.05-0.62991.45070.62411.9348-0.1010.25580.6165-0.1388-0.05430.1967-0.71380.26440.15960.8618-0.09530.01760.59210.16530.765662.231925.789741.0145
42.7191.03840.53553.7145-0.07491.1292-0.04110.3860.0735-0.09370.2334-0.002-0.16630.3438-0.21561.02660.0260.15310.85160.05710.543276.7743-9.157926.5005
54.29310.2470.40472.734-0.87760.86740.0410.508-0.7114-0.09040.0629-0.29810.49590.2456-0.08430.92050.12290.02470.6936-0.15260.627767.1797-47.029237.2882
63.2238-0.2003-0.33081.10650.06512.14740.1059-0.1595-1.0740.02580.00320.1590.3003-0.0151-0.08541.0116-0.0531-0.0160.4790.10880.909440.5785-59.260365.3868
72.1441-0.2619-0.83241.82850.92492.2545-0.0554-0.66-0.46790.4853-0.00280.17730.1985-0.38120.08340.8956-0.06560.07240.83790.16650.550916.9819-36.817989.6339
81.3856-0.1287-0.15533.5621-0.40493.2607-0.12950.58730.0625-0.25530.1037-0.1518-0.21410.20920.01860.7435-0.00660.14540.9160.12750.53751.97712.19385.847
93.1768-0.2853-1.02131.7197-0.35694.6095-0.0030.05260.6558-0.19070.0066-0.0031-0.53330.17020.02790.80450.05540.06010.50480.14490.756731.677130.587626.5725
103.21430.3043-0.73121.1484-0.65031.6475-0.0177-0.04930.5978-0.12050.00820.0893-0.3386-0.253-0.03910.93410.1508-0.03560.5779-0.05830.76043.907825.875855.8916
110.846-0.63530.18325.05990.92731.0148-0.0529-0.0506-0.07440.15320.07030.14510.0353-0.4177-0.0370.5839-0.01340.14860.85290.06310.5839-10.4426-8.627471.5525
124.068-0.2522-1.09671.98780.48012.13470.0408-0.1891-0.50760.00850.09860.22460.109-0.1593-0.08660.9573-0.13370.03750.7220.05850.7155-0.7563-46.811162.0517
133.31090.2437-0.80452.79090.0683.12850.07450.3719-1.0219-0.25280.0285-0.11190.45340.0627-0.08960.9631-0.0034-0.05640.5854-0.14190.831525.8859-59.822734.3602
141.62351.10790.051.6697-0.97121.5517-0.1330.8634-0.4239-0.37190.0871-0.19260.130.10030.07930.99330.09260.11090.9694-0.17620.637949.4082-38.05929.4158
156.6479-3.0606-0.22888.09742.99594.79770.1478-1.7828-0.06181.25910.1199-0.6255-0.4853-1.6231-0.22081.3413-0.02440.08511.3637-0.0280.569122.4341-13.9463111.3366
165.47241.86452.156410.0037-2.89365.3789-0.227-0.81340.42870.7223-0.0036-0.5134-0.9816-0.05390.27541.1380.09260.03050.8313-0.38750.746735.470726.950597.1483
177.3771.1527-1.26465.5183-0.6794.2916-0.6866-0.24540.94210.04710.6317-0.6277-0.28910.66130.05570.7885-0.0528-0.03290.6141-0.07371.270265.531237.943665.4247
183.6953-2.372-0.27088.87214.98433.8691-0.43150.56520.17810.65490.4035-0.5747-0.42190.9835-0.06750.8099-0.07890.18521.07160.06180.884890.287510.417640.0356
199.284-1.28060.44783.4751-1.47994.5585-0.60290.2902-0.17250.78190.3405-1.1504-1.21660.69640.05621.01720.1180.0930.9666-0.05490.997891.2828-34.399539.8561
209.16534.9898-0.58063.8093-1.5375.92860.7439-0.7293-1.73280.2225-0.7363-0.70810.90490.77260.01271.11270.1176-0.07450.54090.10491.266367.6731-62.946965.0505
216.0561-0.2527-1.97947.5528-1.8416.5102-0.0453-0.8047-0.70280.20950.2029-0.37720.5469-0.005-0.11931.448-0.1017-0.12850.95820.28970.923737.194-53.806896.845
227.23844.46811.47498.87220.74015.7392-0.08671.36420.0921-1.23780.08360.3627-0.51750.85-0.00911.00770.2020.10781.1873-0.02170.545443.8444-15.8504-13.1532
235.991-2.40732.68855.7718-1.4212.388-0.39971.5671.1051-0.14810.2610.09-1.01850.19960.23551.4477-0.05660.04061.16150.46360.988630.73225.3294-0.3578
248.7089-1.0723-0.21476.78911.25378.9037-0.58060.66131.733-0.19160.12010.2096-0.5963-0.61810.48160.97440.1243-0.04810.76150.20550.99160.530237.08931.0765
259.34961.18261.96728.5899-3.65088.476-0.5079-0.17540.7962-0.0430.3119-0.1087-0.1814-0.8810.28840.85950.16450.07630.96860.00450.8011-24.100610.41957.4061
268.70892.4699-0.03356.4281-1.28144.03080.9874-1.0131-0.72820.376-0.7330.52111.2505-0.5782-0.33841.1205-0.188-0.00170.9801-0.00950.9103-24.9304-34.360159.0591
279.2029-4.1446-2.59819.23150.76425.49380.49140.5958-1.6335-0.3569-0.21140.44270.8859-0.4819-0.25041.1533-0.0824-0.21950.6326-0.08441.119-1.2319-63.618934.7782
283.0286-0.0267-2.37035.29012.28036.51840.30860.9317-0.1527-0.72970.4447-0.11660.5180.4218-0.71571.28970.06490.06381.0638-0.18570.67229.2111-55.25772.8073
293.5776-0.28673.31997.32332.34497.7461-0.5244-0.5091.05930.54560.0831-0.87470.01541.56540.40091.7676-0.2721-0.44122.51340.16551.5650.0135-13.4702128.643
308.5196-0.88892.76614.9841-1.51194.61690.5460.3973-0.17050.7138-0.3721-0.9136-0.16720.0823-0.2372.1250.01-0.71061.67570.09962.590161.452519.117114.2369
318.78462.1647-4.88898.21652.02973.9241-0.2792-0.84870.49881.56070.26870.59670.58760.1639-0.04861.72480.2042-0.39691.4262-0.39592.065887.454629.653686.5838
327.9832.25565.19517.95180.61694.295-0.0923-1.0456-0.41050.31360.825-0.30330.57770.3411-0.80091.4320.3638-0.05721.8688-0.18371.4566106.66317.463967.5358
334.3192-1.1235-3.10645.4152-0.75877.24670.4861-1.89130.80010.8897-0.58290.7556-0.999-0.76480.17651.4921-0.0595-0.20961.8742-0.06411.7793107.345-31.763766.9726
349.9040.54720.78846.50874.13585.02730.3246-0.8325-0.48350.8923-0.1184-0.21250.38390.5233-0.19081.9715-0.3277-0.26421.56540.27661.429888.674-53.578987.5484
358.22370.25822.27834.5918-3.0587.2763-1.4206-0.20652.8594-0.30570.296-1.3498-1.5596-0.19721.11582.1938-0.4581-0.62311.64730.09242.299662.2431-46.0882114.4618
369.04553.13391.61038.1249-3.79073.9474-0.130.3770.53960.6665-0.4363-0.8973-0.0938-0.09680.74952.02020.204-0.46642.6116-0.48491.987716.1714-15.8915-30.3845
374.4134.35472.10664.93335.08219.95340.19641.14110.0686-0.70320.38220.1658-0.2091.3086-0.62631.7353-0.0746-0.64642.0039-0.1392.62824.796817.6921-17.64
384.06480.9759-1.00474.71370.44374.02580.10030.2932-0.2253-0.59640.4053-0.0112.4738-0.9674-0.51061.938-0.2053-0.48791.71710.73472.3923-21.410528.31710.0233
396.4647-1.9892.17674.87730.75345.1973-0.32241.15150.0711-1.54980.93020.72940.6458-1.3279-0.70471.6677-0.3985-0.10462.23190.34961.5166-40.47416.645729.9205
409.0162-1.8634-0.34394.48222.05824.24740.52282.30990.1882-0.5732-0.2202-0.2324-0.41380.6227-0.39521.5212-0.0974-0.11.9095-0.04731.5819-41.0353-32.487531.9169
416.5493-0.3436-1.35855.1938-0.66872.61860.26030.342-0.7149-0.4482-0.0494-0.27790.4391-0.1347-0.16892.0090.2796-0.35831.8757-0.44781.4865-22.0953-54.579611.9065
427.5507-0.87723.58476.06472.51888.0368-1.5971.78862.9212-0.16540.13180.1205-2.63531.13721.33971.9770.171-0.76492.0945-0.08112.52314.2431-47.609-14.8058
434.26492.33724.4884.0844.2865.2015-0.2367-0.02940.0457-0.46670.0058-0.00370.0333-2.03460.40222.0297-0.29060.28782.4405-0.06011.6874125.0191-5.5791101.3959
447.86660.85080.48175.5982-1.04566.9141-0.00380.5980.3133-0.36110.49330.5377-0.29730.5216-0.48642.0756-0.227-0.00182.17420.13831.9491122.8913-28.4286104.7143
453.14012.9309-2.40627.43783.69458.0201-1.57740.26690.0615-0.85160.20352.5695-0.1722-1.52461.34531.8056-0.0367-0.28011.8840.3022.2282108.2797-38.3786118.5836
469.4115-1.1948-4.74867.30981.26874.7312-0.16370.70161.7866-0.58510.7187-0.0851-1.71950.1934-0.66412.4952-0.3285-0.11212.40780.52361.821593.4758-29.2256133.6066
478.4868-3.59113.66446.74244.53727.9570.6510.755-0.2761-1.7177-0.5570.3708-1.3021-0.3535-0.13552.6691-0.0499-0.0472.27770.37171.312289.1884-6.9007137.7445
487.4542-2.78183.35338.129-8.16488.1268-0.1338-1.7092-0.0657-0.47430.11720.39730.5512-1.6290.22922.92550.0679-0.12422.362-0.44211.918398.827711.1367127.1794
493.34541.0893-2.1958.3829-3.90236.1042-0.624-0.2037-1.29230.29731.28940.8896-0.0571-0.8947-0.61912.4437-0.08820.04262.11870.05671.7842115.862912.7937111.4282
504.47521.84841.5376.3693-3.79438.1522-0.01-1.37450.17971.1874-0.262-0.00561.07272.25410.12232.02960.7010.13722.6109-0.10961.414-58.7983-7.4457-3.3242
515.8568-2.99510.32128.3928-4.957.10330.3888-0.3379-0.28670.91970.47130.1964-0.161-0.1312-0.78342.13650.272-0.06742.1077-0.1231.7432-56.6854-30.3992-5.635
529.1595-3.3948-3.32759.5402-1.59113.70630.1261-0.6051.9585-0.5461-0.9509-0.9672-0.13130.22011.12521.88520.0915-0.53671.7257-0.07442.1603-41.9348-41.0341-19.1212
535.17763.5375-3.39764.71612.10127.410.138-1.92131.4550.82770.18830.3628-0.0230.5763-0.29892.22110.4376-0.17091.8046-0.22072.2019-27.1823-32.5074-34.6577
542.01687.12781.5514.87051.1827.94511.2736-0.5984-1.31221.26-0.2858-1.9664-1.02210.9673-0.99922.4542-0.13010.17172.3506-0.25352.3171-23.2765-10.6843-39.4751
556.46450.434-0.77693.49175.17766.10221.1578-0.4916-0.75472.2492-0.6324-0.5496-0.21170.1602-0.45792.68170.0131-0.13561.91080.23651.8433-33.18328.148-30.376
568.32950.6748-4.02385.99653.90764.13820.2951-0.1149-1.1252-0.07550.7198-0.7921-0.63711.0307-12.7490.5941-0.16122.1811-0.01992.0102-49.826410.2507-14.3199
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN A AND (RESID 2:136 OR RESID 411:602)
2X-RAY DIFFRACTION2CHAIN B AND (RESID 2:136 OR RESID 411:602)
3X-RAY DIFFRACTION3CHAIN C AND (RESID 2:136 OR RESID 411:602)
4X-RAY DIFFRACTION4CHAIN D AND (RESID 2:136 OR RESID 411:602)
5X-RAY DIFFRACTION5CHAIN E AND (RESID 2:136 OR RESID 411:602)
6X-RAY DIFFRACTION6CHAIN F AND (RESID 2:136 OR RESID 411:602)
7X-RAY DIFFRACTION7CHAIN G AND (RESID 2:136 OR RESID 411:602)
8X-RAY DIFFRACTION8CHAIN H AND (RESID 2:136 OR RESID 411:602)
9X-RAY DIFFRACTION9CHAIN I AND (RESID 2:136 OR RESID 411:602)
10X-RAY DIFFRACTION10CHAIN J AND (RESID 2:136 OR RESID 411:602)
11X-RAY DIFFRACTION11CHAIN K AND (RESID 2:136 OR RESID 411:602)
12X-RAY DIFFRACTION12CHAIN L AND (RESID 2:136 OR RESID 411:602)
13X-RAY DIFFRACTION13CHAIN M AND (RESID 2:136 OR RESID 411:602)
14X-RAY DIFFRACTION14CHAIN N AND (RESID 2:136 OR RESID 411:602)
15X-RAY DIFFRACTION15CHAIN A AND (RESID 137:192 OR RESID 375:410)
16X-RAY DIFFRACTION16CHAIN B AND (RESID 137:192 OR RESID 375:410)
17X-RAY DIFFRACTION17CHAIN C AND (RESID 137:192 OR RESID 375:410)
18X-RAY DIFFRACTION18CHAIN D AND (RESID 137:192 OR RESID 375:410)
19X-RAY DIFFRACTION19CHAIN E AND (RESID 137:192 OR RESID 375:410)
20X-RAY DIFFRACTION20CHAIN F AND (RESID 137:192 OR RESID 375:410)
21X-RAY DIFFRACTION21CHAIN G AND (RESID 137:192 OR RESID 375:410)
22X-RAY DIFFRACTION22CHAIN H AND (RESID 137:192 OR RESID 375:410)
23X-RAY DIFFRACTION23CHAIN I AND (RESID 137:192 OR RESID 375:410)
24X-RAY DIFFRACTION24CHAIN J AND (RESID 137:192 OR RESID 375:410)
25X-RAY DIFFRACTION25CHAIN K AND (RESID 137:192 OR RESID 375:410)
26X-RAY DIFFRACTION26CHAIN L AND (RESID 137:192 OR RESID 375:410)
27X-RAY DIFFRACTION27CHAIN M AND (RESID 137:192 OR RESID 375:410)
28X-RAY DIFFRACTION28CHAIN N AND (RESID 137:192 OR RESID 375:410)
29X-RAY DIFFRACTION29CHAIN A AND RESID 193:374
30X-RAY DIFFRACTION30CHAIN B AND RESID 193:374
31X-RAY DIFFRACTION31CHAIN C AND RESID 193:374
32X-RAY DIFFRACTION32CHAIN D AND RESID 193:374
33X-RAY DIFFRACTION33CHAIN E AND RESID 193:374
34X-RAY DIFFRACTION34CHAIN F AND RESID 193:374
35X-RAY DIFFRACTION35CHAIN G AND RESID 193:374
36X-RAY DIFFRACTION36CHAIN H AND RESID 193:374
37X-RAY DIFFRACTION37CHAIN I AND RESID 193:374
38X-RAY DIFFRACTION38CHAIN J AND RESID 193:374
39X-RAY DIFFRACTION39CHAIN K AND RESID 193:374
40X-RAY DIFFRACTION40CHAIN L AND RESID 193:374
41X-RAY DIFFRACTION41CHAIN M AND RESID 193:374
42X-RAY DIFFRACTION42CHAIN N AND RESID 193:374
43X-RAY DIFFRACTION43CHAIN O
44X-RAY DIFFRACTION44CHAIN P
45X-RAY DIFFRACTION45CHAIN Q
46X-RAY DIFFRACTION46CHAIN R
47X-RAY DIFFRACTION47CHAIN S
48X-RAY DIFFRACTION48CHAIN T
49X-RAY DIFFRACTION49CHAIN U
50X-RAY DIFFRACTION50CHAIN V
51X-RAY DIFFRACTION51CHAIN W
52X-RAY DIFFRACTION52CHAIN X
53X-RAY DIFFRACTION53CHAIN Y
54X-RAY DIFFRACTION54CHAIN Z
55X-RAY DIFFRACTION55CHAIN a
56X-RAY DIFFRACTION56CHAIN b

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