PDB-1svt: Crystal structure of GroEL14-GroES7-(ADP-AlFx)7

ID or keywords:

Entry

Database: PDB / ID: 1svt

Title

Crystal structure of GroEL14-GroES7-(ADP-AlFx)7

Components

groEL proteinGroEL
groES proteinGroEL

Keywords

CHAPERONE /

chaperonin /

protein folding

Function / homology

Function and homology information

GroEL-GroES complex /

chaperonin ATPase /

virion assembly / chaperone cofactor-dependent protein refolding / protein folding chaperone /

isomerase activity / ATP-dependent protein folding chaperone / response to radiation / unfolded protein binding /

protein folding ...
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.808 Å

Authors

Chaudhry, C. / Horwich, A.L. / Brunger, A.T. / Adams, P.D.

Citation

Journal: J.Mol.Biol. / Year: 2004
Title: Exploring the structural dynamics of the E.coli chaperonin GroEL using translation-libration-screw crystallographic refinement of intermediate states.
Authors: Chaudhry, C. / Horwich, A.L. / Brunger, A.T. / Adams, P.D.

History

Deposition	Mar 29, 2004	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 1, 2005	Provider: repository / Type: Initial release
Revision 1.1	Apr 30, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.3	Mar 26, 2014	Group: Other
Revision 1.4	Oct 11, 2017	Group: Refinement description / Category: software
Revision 1.5	Feb 14, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_conn_type / struct_ncs_dom_lim / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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_conn.ptnr2_label_seq_id / _struct_conn_type.id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_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_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/sv/1svt ftp://data.pdbj.org/pub/pdb/validation_reports/sv/1svt	HTTPS FTP

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Related structure data

Related structure data	1ss8C 1sx3C 1sx4C 1pcq C: citing same article (ref.)
Similar structure data	1aon-d 3zq0-d 1pcq-d 3zq1-d 1pf9-d 2c7c-d 4v4o-2 4v4o-1 2c7d-d 1sx4-d Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#32 - Aug 2002 Chaperones similarity (19) #148 - Apr 2012 Ras Protein similarity (1) #80 - Aug 2006 AAA+ Proteases similarity (1) #13 - Jan 2001 Alcohol Dehydrogenase similarity (1)

Deposited unit

A: groEL protein

B: groEL protein

C: groEL protein

D: groEL protein

E: groEL protein

F: groEL protein

G: groEL protein

H: groEL protein

I: groEL protein

J: groEL protein

K: groEL protein

L: groEL protein

M: groEL protein

N: groEL protein

O: groES protein

P: groES protein

Q: groES protein

R: groES protein

S: groES protein

T: groES protein

U: groES protein

hetero molecules

850 kDa, 21 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	255.546, 266.855, 187.049
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	18
Space group name H-M	P2₁2₁2

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Refine code: 1

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	ALA	ALA	SER	SER	A	A	2 - 135	1 - 134
2	1	1	ALA	ALA	SER	SER	B	B	2 - 135	1 - 134
3	1	1	ALA	ALA	SER	SER	C	C	2 - 135	1 - 134
4	1	1	ALA	ALA	SER	SER	D	D	2 - 135	1 - 134
5	1	1	ALA	ALA	SER	SER	E	E	2 - 135	1 - 134
6	1	1	ALA	ALA	SER	SER	F	F	2 - 135	1 - 134
7	1	1	ALA	ALA	SER	SER	G	G	2 - 135	1 - 134
8	2	1	GLY	GLY	PRO	PRO	A	A	410 - 525	409 - 524
9	2	1	GLY	GLY	PRO	PRO	B	B	410 - 525	409 - 524
10	2	1	GLY	GLY	PRO	PRO	C	C	410 - 525	409 - 524
11	2	1	GLY	GLY	PRO	PRO	D	D	410 - 525	409 - 524
12	2	1	GLY	GLY	PRO	PRO	E	E	410 - 525	409 - 524
13	2	1	GLY	GLY	PRO	PRO	F	F	410 - 525	409 - 524
14	2	1	GLY	GLY	PRO	PRO	G	G	410 - 525	409 - 524
15	3	1	ADP	ADP	K	K	A	X - W	600 - 603
16	3	1	ADP	ADP	K	K	B	BA - AA	600 - 603
17	3	1	ADP	ADP	K	K	C	FA - EA	600 - 603
18	3	1	ADP	ADP	K	K	D	JA - IA	600 - 603
19	3	1	ADP	ADP	K	K	E	NA - MA	600 - 603
20	3	1	ADP	ADP	K	K	F	RA - QA	600 - 603
21	3	1	ADP	ADP	K	K	G	VA - UA	600 - 603
1	1	2	VAL	VAL	VAL	VAL	A	A	136 - 190	135 - 189
2	1	2	VAL	VAL	VAL	VAL	B	B	136 - 190	135 - 189
3	1	2	VAL	VAL	VAL	VAL	C	C	136 - 190	135 - 189
4	1	2	VAL	VAL	VAL	VAL	D	D	136 - 190	135 - 189
5	1	2	VAL	VAL	VAL	VAL	E	E	136 - 190	135 - 189
6	1	2	VAL	VAL	VAL	VAL	F	F	136 - 190	135 - 189
7	1	2	VAL	VAL	VAL	VAL	G	G	136 - 190	135 - 189
8	2	2	GLY	GLY	GLU	GLU	A	A	375 - 409	374 - 408
9	2	2	GLY	GLY	GLU	GLU	B	B	375 - 409	374 - 408
10	2	2	GLY	GLY	GLU	GLU	C	C	375 - 409	374 - 408
11	2	2	GLY	GLY	GLU	GLU	D	D	375 - 409	374 - 408
12	2	2	GLY	GLY	GLU	GLU	E	E	375 - 409	374 - 408
13	2	2	GLY	GLY	GLU	GLU	F	F	375 - 409	374 - 408
14	2	2	GLY	GLY	GLU	GLU	G	G	375 - 409	374 - 408
1	1	3	GLU	GLU	GLY	GLY	A	A	191 - 374	190 - 373
2	1	3	GLU	GLU	GLY	GLY	B	B	191 - 374	190 - 373
3	1	3	GLU	GLU	GLY	GLY	C	C	191 - 374	190 - 373
4	1	3	GLU	GLU	GLY	GLY	D	D	191 - 374	190 - 373
5	1	3	GLU	GLU	GLY	GLY	E	E	191 - 374	190 - 373
6	1	3	GLU	GLU	GLY	GLY	F	F	191 - 374	190 - 373
7	1	3	GLU	GLU	GLY	GLY	G	G	191 - 374	190 - 373
1	1	4	ALA	ALA	SER	SER	H	H	2 - 135	1 - 134
2	1	4	ALA	ALA	SER	SER	I	I	2 - 135	1 - 134
3	1	4	ALA	ALA	SER	SER	J	J	2 - 135	1 - 134
4	1	4	ALA	ALA	SER	SER	K	K	2 - 135	1 - 134
5	1	4	ALA	ALA	SER	SER	L	L	2 - 135	1 - 134
6	1	4	ALA	ALA	SER	SER	M	M	2 - 135	1 - 134
7	1	4	ALA	ALA	SER	SER	N	N	2 - 135	1 - 134
8	2	4	GLY	GLY	PRO	PRO	H	H	410 - 525	409 - 524
9	2	4	GLY	GLY	PRO	PRO	I	I	410 - 525	409 - 524
10	2	4	GLY	GLY	PRO	PRO	J	J	410 - 525	409 - 524
11	2	4	GLY	GLY	PRO	PRO	K	K	410 - 525	409 - 524
12	2	4	GLY	GLY	PRO	PRO	L	L	410 - 525	409 - 524
13	2	4	GLY	GLY	PRO	PRO	M	M	410 - 525	409 - 524
14	2	4	GLY	GLY	PRO	PRO	N	N	410 - 525	409 - 524
1	1	5	VAL	VAL	VAL	VAL	H	H	136 - 190	135 - 189
2	1	5	VAL	VAL	VAL	VAL	I	I	136 - 190	135 - 189
3	1	5	VAL	VAL	VAL	VAL	J	J	136 - 190	135 - 189
4	1	5	VAL	VAL	VAL	VAL	K	K	136 - 190	135 - 189
5	1	5	VAL	VAL	VAL	VAL	L	L	136 - 190	135 - 189
6	1	5	VAL	VAL	VAL	VAL	M	M	136 - 190	135 - 189
7	1	5	VAL	VAL	VAL	VAL	N	N	136 - 190	135 - 189
8	2	5	GLY	GLY	GLU	GLU	H	H	375 - 409	374 - 408
9	2	5	GLY	GLY	GLU	GLU	I	I	375 - 409	374 - 408
10	2	5	GLY	GLY	GLU	GLU	J	J	375 - 409	374 - 408
11	2	5	GLY	GLY	GLU	GLU	K	K	375 - 409	374 - 408
12	2	5	GLY	GLY	GLU	GLU	L	L	375 - 409	374 - 408
13	2	5	GLY	GLY	GLU	GLU	M	M	375 - 409	374 - 408
14	2	5	GLY	GLY	GLU	GLU	N	N	375 - 409	374 - 408
1	1	6	GLU	GLU	GLY	GLY	H	H	191 - 374	190 - 373
2	1	6	GLU	GLU	GLY	GLY	I	I	191 - 374	190 - 373
3	1	6	GLU	GLU	GLY	GLY	J	J	191 - 374	190 - 373
4	1	6	GLU	GLU	GLY	GLY	K	K	191 - 374	190 - 373
5	1	6	GLU	GLU	GLY	GLY	L	L	191 - 374	190 - 373
6	1	6	GLU	GLU	GLY	GLY	M	M	191 - 374	190 - 373
7	1	6	GLU	GLU	GLY	GLY	N	N	191 - 374	190 - 373
1	1	7	MET	MET	ALA	ALA	O	O	1 - 97	1 - 97
2	1	7	MET	MET	ALA	ALA	P	P	1 - 97	1 - 97
3	1	7	MET	MET	ALA	ALA	Q	Q	1 - 97	1 - 97
4	1	7	MET	MET	ALA	ALA	R	R	1 - 97	1 - 97
5	1	7	MET	MET	ALA	ALA	S	S	1 - 97	1 - 97
6	1	7	MET	MET	ALA	ALA	T	T	1 - 97	1 - 97
7	1	7	MET	MET	ALA	ALA	U	U	1 - 97	1 - 97

NCS ensembles :

ID
1
2
3
4
5
6
7

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Protein , 2 types, 21 molecules ABCDEFGHIJKLMNOPQRSTU

#1: Protein	groEL protein / GroEL / Protein Cpn60 / 60 kDa chaperonin Mass: 55220.105 Da / Num. of mol.: 14 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) Gene: GROL, GROEL, MOPA, B4143, C5227, Z5748, ECS5124, SF4297, S4564 Production host: Escherichia coli (E. coli) / Strain (production host): DH5 alpha / References: UniProt: P0A6F5
#2: Protein	groES protein / GroEL / Protein Cpn10 / 10 kDa chaperonin Mass: 10400.938 Da / Num. of mol.: 7 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) Gene: GROS, GROES, MOPB, B4142, C5226, Z5747, ECS5123, SF4296, S4563 Production host: Escherichia coli (E. coli) / Strain (production host): DH5 alpha / References: UniProt: P0A6F9

#1: Protein

groEL protein /

GroEL / Protein Cpn60 / 60 kDa chaperonin

Mass: 55220.105 Da / Num. of mol.: 14
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Escherichia coli (E. coli)
Gene: GROL, GROEL, MOPA, B4143, C5227, Z5748, ECS5124, SF4297, S4564
Production host:

Escherichia coli (E. coli) / Strain (production host): DH5 alpha / References: UniProt: P0A6F5

#2: Protein

groES protein /

GroEL / Protein Cpn10 / 10 kDa chaperonin

Mass: 10400.938 Da / Num. of mol.: 7
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Escherichia coli (E. coli)
Gene: GROS, GROES, MOPB, B4142, C5226, Z5747, ECS5123, SF4296, S4563
Production host:

Escherichia coli (E. coli) / Strain (production host): DH5 alpha / References: UniProt: P0A6F9

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Non-polymers , 5 types, 222 molecules

#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: K
#5: Chemical	ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE / Adenosine diphosphate Mass: 427.201 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Comment: ADP, energy-carrying molecule*YM
#6: Chemical	ChemComp-AF3 / ALUMINUM FLUORIDE / Aluminium fluoride Mass: 83.977 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: AlF₃
#7: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 194 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 3.77 Å³/Da / Density % sol: 67.37 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: PEG3000, cacodylic acid, potassium chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

Diffraction

ID	Crystal-ID
tls	1
1	1

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Relative weight: 1

Reflection

Resolution: 2.8→50 Å / Num. obs: 231127

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Processing

Software

Name	Version	Classification
REFMAC	refmac_5.1.19	refinement
HKL-2000		data reduction
SCALEPACK		data scaling
CNS		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.808→49.386 Å / Cor.coef. F_o:F_c: 0.896 / Cor.coef. F_o:F_c free: 0.875 / SU B: 24.496 / SU ML: 0.405 / SU R_free: 0.393 / TLS residual ADP flag: LIKELY RESIDUAL / σ(F): 0 / ESU R: 1.983 / ESU R Free: 0.393

	R_factor	Num. reflection	% reflection
R_free	0.2741	4675	1.983 %
R_work	0.2471	-	-
all	0.248	231127	-
obs	0.248	231127	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 2.535 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-4.331 Å²	0 Å²	0 Å²
2-	-	-3.725 Å²	0 Å²
3-	-	-	8.056 Å²

Refinement step

Cycle: LAST / Resolution: 2.808→49.386 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	59073	0	231	194	59498

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.027	0.022	59717
X-RAY DIFFRACTION	r_angle_refined_deg	2.039	1.989	80633
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.242	5	7994
X-RAY DIFFRACTION	r_chiral_restr	0.123	0.2	9800
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	43302
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.173	0.2	1772
X-RAY DIFFRACTION	r_metal_ion_refined	0.264	0.2	29
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.324	0.2	54
X-RAY DIFFRACTION	r_mcbond_it	0.218	1.5	39508
X-RAY DIFFRACTION	r_mcangle_it	0.386	2	63266
X-RAY DIFFRACTION	r_scbond_it	0.84	3	20209
X-RAY DIFFRACTION	r_scangle_it	1.235	4.5	17367

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	A	1843	tight positional	0.094	0.05
1	1	A	1843	tight thermal	0.148	0.5
1	2	B	1843	tight positional	0.083	0.05
1	2	B	1843	tight thermal	0.132	0.5
1	3	C	1843	tight positional	0.097	0.05
1	3	C	1843	tight thermal	0.161	0.5
1	4	D	1843	tight positional	0.091	0.05
1	4	D	1843	tight thermal	0.147	0.5
1	5	E	1843	tight positional	0.077	0.05
1	5	E	1843	tight thermal	0.12	0.5
1	6	F	1843	tight positional	0.078	0.05
1	6	F	1843	tight thermal	0.122	0.5
1	7	G	1843	tight positional	0.095	0.05
1	7	G	1843	tight thermal	0.144	0.5
2	1	A	647	tight positional	0.076	0.05
2	1	A	647	tight thermal	0.109	0.5
2	2	B	647	tight positional	0.068	0.05
2	2	B	647	tight thermal	0.085	0.5
2	3	C	647	tight positional	0.072	0.05
2	3	C	647	tight thermal	0.096	0.5
2	4	D	647	tight positional	0.074	0.05
2	4	D	647	tight thermal	0.096	0.5
2	5	E	647	tight positional	0.063	0.05
2	5	E	647	tight thermal	0.083	0.5
2	6	F	647	tight positional	0.059	0.05
2	6	F	647	tight thermal	0.086	0.5
2	7	G	647	tight positional	0.07	0.05
2	7	G	647	tight thermal	0.092	0.5
3	1	A	1398	tight positional	0.034	0.05
3	1	A	1398	tight thermal	0.033	0.5
3	2	B	1398	tight positional	0.031	0.05
3	2	B	1398	tight thermal	0.029	0.5
3	3	C	1398	tight positional	0.033	0.05
3	3	C	1398	tight thermal	0.032	0.5
3	4	D	1398	tight positional	0.03	0.05
3	4	D	1398	tight thermal	0.03	0.5
3	5	E	1398	tight positional	0.029	0.05
3	5	E	1398	tight thermal	0.027	0.5
3	6	F	1398	tight positional	0.026	0.05
3	6	F	1398	tight thermal	0.025	0.5
3	7	G	1398	tight positional	0.029	0.05
3	7	G	1398	tight thermal	0.027	0.5
4	1	H	1811	tight positional	0.088	0.05
4	1	H	1811	tight thermal	0.138	0.5
4	2	I	1811	tight positional	0.107	0.05
4	2	I	1811	tight thermal	0.199	0.5
4	3	J	1811	tight positional	0.092	0.05
4	3	J	1811	tight thermal	0.141	0.5
4	4	K	1811	tight positional	0.081	0.05
4	4	K	1811	tight thermal	0.13	0.5
4	5	L	1811	tight positional	0.083	0.05
4	5	L	1811	tight thermal	0.122	0.5
4	6	M	1811	tight positional	0.099	0.05
4	6	M	1811	tight thermal	0.139	0.5
4	7	N	1811	tight positional	0.092	0.05
4	7	N	1811	tight thermal	0.139	0.5
5	1	H	647	tight positional	0.054	0.05
5	1	H	647	tight thermal	0.073	0.5
5	2	I	647	tight positional	0.064	0.05
5	2	I	647	tight thermal	0.084	0.5
5	3	J	647	tight positional	0.06	0.05
5	3	J	647	tight thermal	0.083	0.5
5	4	K	647	tight positional	0.049	0.05
5	4	K	647	tight thermal	0.067	0.5
5	5	L	647	tight positional	0.046	0.05
5	5	L	647	tight thermal	0.058	0.5
5	6	M	647	tight positional	0.06	0.05
5	6	M	647	tight thermal	0.08	0.5
5	7	N	647	tight positional	0.059	0.05
5	7	N	647	tight thermal	0.082	0.5
6	1	H	1398	tight positional	0.038	0.05
6	1	H	1398	tight thermal	0.041	0.5
6	2	I	1398	tight positional	0.04	0.05
6	2	I	1398	tight thermal	0.049	0.5
6	3	J	1398	tight positional	0.042	0.05
6	3	J	1398	tight thermal	0.048	0.5
6	4	K	1398	tight positional	0.037	0.05
6	4	K	1398	tight thermal	0.038	0.5
6	5	L	1398	tight positional	0.036	0.05
6	5	L	1398	tight thermal	0.04	0.5
6	6	M	1398	tight positional	0.036	0.05
6	6	M	1398	tight thermal	0.042	0.5
6	7	N	1398	tight positional	0.036	0.05
6	7	N	1398	tight thermal	0.043	0.5
7	1	O	728	tight positional	0.03	0.05
7	1	O	728	tight thermal	0.033	0.5
7	2	P	728	tight positional	0.03	0.05
7	2	P	728	tight thermal	0.031	0.5
7	3	Q	728	tight positional	0.029	0.05
7	3	Q	728	tight thermal	0.029	0.5
7	4	R	728	tight positional	0.03	0.05
7	4	R	728	tight thermal	0.032	0.5
7	5	S	728	tight positional	0.027	0.05
7	5	S	728	tight thermal	0.026	0.5
7	6	T	728	tight positional	0.028	0.05
7	6	T	728	tight thermal	0.027	0.5
7	7	U	728	tight positional	0.031	0.05
7	7	U	728	tight thermal	0.032	0.5

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all
2.808-2.8807	0.518	161	0.427	8725	8886
2.881-2.9594	0.398	220	0.395	10224	10444
2.959-3.0448	0.395	225	0.355	11659	11884
3.045-3.1382	0.372	268	0.337	13222	13490
3.138-3.2407	0.319	288	0.312	14337	14625
3.241-3.3539	0.341	316	0.303	14909	15225
3.354-3.4799	0.301	299	0.293	15092	15391
3.48-3.6212	0.289	304	0.256	14745	15049
3.621-3.7813	0.292	303	0.265	14475	14778
3.781-3.9647	0.256	279	0.242	13514	13793
3.965-4.1777	0.208	255	0.199	13604	13859
4.178-4.4291	0.221	260	0.179	13379	13639
4.429-4.7322	0.227	266	0.18	12583	12849
4.732-5.1075	0.233	235	0.202	12040	12275
5.107-5.589	0.316	239	0.252	11173	11412
5.589-6.2387	0.262	203	0.271	10314	10517
6.239-7.1847	0.277	207	0.239	9307	9514
7.185-8.7533	0.195	155	0.169	8077	8232
8.753-12.189	0.152	121	0.148	6297	6418
12.189-49.3865	0.288	71	0.281	3451	3522

Refinement TLS params.

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

ID	L11 (°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)
1	3.9413	-0.5851	0.2788	3.4049	-0.4602	0.4307	-0.0335	0.0546	-0.104	0.0557	0.0995	0.0187	0.0254	-0.0874	-0.0661	0.3516	-0.034	0.0061	0.3814	-0.0461	0.3869	33.274	-53.518	-12.371
2	9.3003	6.2404	0.3986	5.2463	-0.6283	2.9806	-0.004	0.2691	-0.2369	-0.5703	0.2423	-0.2565	0.2917	-0.7736	-0.2383	0.4906	0.0237	-0.1242	0.7616	-0.045	0.6163	17.154	-46.658	-28.054
3	8.1547	2.5083	-4.4496	6.4438	0.1236	13.4691	0.7414	-1.2187	0.9749	1.0424	-0.9627	1.1595	-0.4118	-0.4474	0.2213	1.8854	-0.3694	0.3299	1.9684	-0.6224	1.4926	27.882	-35.013	-48.951
4	5.211	0.0288	0.4883	3.1261	-0.311	0.596	-0.0409	-0.0844	-0.0162	-0.0254	-0.0154	0.0039	0.1782	-0.0927	0.0563	0.3617	-0.0157	0.0477	0.3866	-0.1293	0.5085	51.643	-89.051	-12.544
5	3.106	-1.069	0.6254	13.3476	-0.4932	3.5547	0.1439	0.4175	-0.6924	-0.5577	-0.1793	0.2772	0.8849	-0.3407	0.0354	0.6662	-0.1284	0.0998	0.7498	-0.2076	0.9582	35.99	-97.379	-28.178
6	4.5233	1.3055	-1.8687	9.4789	-5.7471	16.4721	0.2599	-0.7547	-0.7544	1.645	0.3304	1.3145	0.547	-0.7288	-0.5903	2.0339	0.0732	0.5473	2.1476	0.0852	1.8574	33.832	-81.748	-48.989
7	5.2231	1.0749	0.4958	5.0094	0.2332	0.2864	0.0803	-0.0046	0.0219	0.0675	-0.039	0.3022	0.0753	0.0894	-0.0413	0.3691	0.0087	0.1199	0.3838	-0.0116	0.1251	91.014	-96.665	-12.579
8	4.2376	-4.7754	1.1821	10.4353	-0.5463	4.2092	0.1033	1.0712	0.1916	-0.4677	-0.1795	-1.4869	0.5847	0.577	0.0762	0.6244	-0.028	0.14	0.6046	-0.0937	1.068	87.908	-114.011	-28.363
9	7.4144	-1.5977	1.4593	4.9019	-4.1173	13.7942	-0.3257	-1.4649	-1.6741	0.7331	0.5651	0.3363	0.406	-0.4075	-0.2394	1.9436	0.0718	0.3423	2.0602	0.4206	1.5912	74.189	-105.858	-48.88
10	3.8078	-0.012	-0.0315	4.0793	0.1963	0.4725	-0.0239	0.0958	0.1465	0.0956	-0.0011	0.1378	-0.0125	0.0531	0.0249	0.2982	-0.0085	0.0232	0.4302	0.0721	0.3444	121.502	-70.69	-12.256
11	10.791	0.1256	0.5477	4.096	0.8737	3.3261	-0.1293	0.6492	1.2725	-0.3323	0.2222	-0.7122	0.0499	0.9464	-0.0929	0.4785	0.0233	0.1129	0.8082	0.0563	0.9688	133.016	-83.957	-27.84
12	8.5146	0.6627	4.1777	4.878	-0.9614	14.579	0.6303	-1.6305	-1.5545	0.7189	-0.4539	-0.9617	0.9001	0.6046	-0.1763	1.7374	-0.2512	-0.1926	2.2743	0.7876	1.791	118.347	-89.76	-48.69
13	4.3975	-0.9019	-0.3805	3.2221	0.4441	0.6994	-0.0487	-0.0112	0.1598	-0.031	0.0227	-0.0849	-0.1603	0.131	0.026	0.3669	-0.0477	-0.0455	0.4727	0.148	0.7828	120.442	-30.635	-12.433
14	2.9415	5.5779	-1.245	11.5171	1.1023	4.5528	0.3959	0.347	0.1762	-0.8529	-0.0373	0.2146	-0.9274	0.7219	-0.3586	0.6135	-0.0474	0.0927	0.9062	0.2792	1.1213	138.198	-30.023	-27.988
15	5.3821	1.4727	4.7924	8.2286	4.4908	15.5491	0.2751	-0.5882	0.1408	1.6266	0.2852	-1.9611	-0.1514	0.7906	-0.5603	2.1852	-0.0575	-0.5652	2.1504	0.2604	2.0024	133.263	-45.075	-48.794
16	3.7994	0.54	-0.4793	3.3271	0.0515	0.6312	-0.0036	0.0105	0.2515	-0.0439	-0.0211	-0.2698	-0.2326	0.0341	0.0246	0.4585	-0.0081	-0.1285	0.4258	0.1143	0.7974	88.394	-6.547	-12.606
17	6.6496	-4.7686	-0.6443	10.5892	-1.5025	3.082	0.2959	0.6941	0.9308	-0.1221	0.0136	0.2639	-0.5635	-0.117	-0.3095	0.7498	-0.1385	0.0217	0.8368	0.2724	1.6595	98.951	7.785	-28.185
18	3.1776	-0.8233	-0.5536	4.2686	2.3465	7.9165	-0.0492	-0.7498	0.8852	1.2256	0.2974	-0.8655	-0.0276	0.0681	-0.2481	2.4442	0.1436	-0.4565	2.3553	-0.1018	2.1005	107.871	-5.375	-48.996
19	2.7489	0.3579	-0.17	5.2105	-0.5039	0.5696	0.0578	0.0097	0.1475	0.0881	0.0225	-0.1617	-0.0567	-0.0161	-0.0803	0.3427	0.0185	-0.0833	0.3829	-0.0129	0.4223	49.482	-16.868	-12.786
20	11.5048	-0.6952	-2.0299	5.2881	-0.6132	4.5629	0.1638	0.9874	0.2025	-0.4386	0.1306	0.9769	-0.2503	-0.9126	-0.2944	0.6943	0.0274	-0.1386	0.6113	0.0649	0.9079	44.755	0.003	-28.593
21	7.3818	-0.1647	-3.9249	4.0909	3.0019	14.9399	0.4214	-1.4346	1.7424	0.6177	0.0243	0.322	-0.625	0.1514	-0.4456	1.9147	-0.1042	0.1044	2.1653	-0.473	1.9767	60.71	-1.303	-49.172
22	4.1563	0.3767	0.281	5.6801	0.1293	1.2542	-0.0611	0.0399	-0.2789	-0.051	0.0627	0.254	0.1402	-0.1883	-0.0017	0.351	-0.0074	0.0694	0.4377	0.02	0.3435	40.555	-76.505	19.523
23	9.1096	-3.277	6.6476	3.524	-3.0984	10.1069	0.6026	0.1085	-0.1858	-0.1576	-0.2875	0.7161	0.6685	-0.4138	-0.3152	0.896	-0.0804	0.0921	0.8875	-0.0411	1.0969	25.641	-89.382	32.586
24	9.5788	1.5039	-0.7327	6.5026	0.7618	4.3451	-0.337	0.098	-1.267	0.3206	-0.0673	0.1983	0.5343	-0.4586	0.4043	1.2607	-0.0361	0.0388	1.1627	-0.0412	1.479	33.625	-83.112	57.691
25	5.1536	-0.9262	-0.1295	7.0853	0.8617	0.4577	0.0948	0.0952	0.0149	-0.0645	-0.0062	0.0851	0.0719	-0.0142	-0.0885	0.3642	-0.0053	0.0291	0.4101	0.0544	0.0097	74.157	-97.47	19.52
26	6.4882	0.4319	2.5638	0.1176	3.1334	9.5438	0.0422	0.2916	-0.6659	0.9948	-0.3243	-0.1689	0.7591	-0.4453	0.282	0.6966	-0.0496	0.1632	0.6872	-0.0049	0.8212	75.178	-117.364	32.395
27	7.8072	0.7689	-1.1765	10.8026	0.0749	5.2234	-0.508	-0.6901	-1.4293	0.1565	0.2738	-1.0577	0.9242	0.2007	0.2343	1.1259	0.1266	0.08	1.239	0.1339	1.3424	74.903	-107.813	57.613
28	6.6828	0.3233	-0.2304	3.7126	0.254	0.6673	-0.1588	0.155	-0.2476	0.0693	0.125	-0.0373	0.0875	0.0888	0.0337	0.3327	-0.0008	0.0067	0.437	0.0163	0.386	111.768	-84.505	19.73
29	2.8787	-1.001	1.237	10.2318	4.6902	8.783	0.3145	-0.1459	-0.7142	-0.9978	-0.3798	0.1179	0.2835	0.5283	0.0653	0.7902	0.1856	0.0511	0.9531	0.1146	0.9193	127.357	-96.294	33.019
30	8.6016	-1.0145	0.765	8.2545	-2.2363	6.6924	0.4718	-0.5607	0.1754	-0.1136	-1.0042	-0.9359	0.5127	1.2685	0.5323	0.8809	-0.0242	0.1543	1.6413	0.0793	1.073	119.523	-90.07	58.104
31	5.0331	1.3647	-0.5406	4.9276	-0.4371	1.199	-0.0778	-0.0474	0.0726	-0.056	-0.067	-0.3552	-0.079	0.2194	0.1448	0.3747	-0.0081	-0.1049	0.477	0.0184	0.5952	124.883	-46.607	19.623
32	8.9246	-1.8791	-3.8745	0.8107	2.8659	9.3686	0.2556	0.6151	-0.5096	0.5885	-0.1953	-0.7062	-0.3741	0.791	-0.0603	0.7257	-0.1971	-0.1879	1.2377	0.0467	1.5158	143.775	-41.464	32.764
33	7.9147	-0.45	0.844	6.7298	-0.743	5.8367	-0.0717	0.1523	1.0788	0.5389	-0.4266	-0.7562	-0.644	1.0447	0.4982	1.2311	-0.269	-0.0781	1.3524	0.0558	1.6811	133.607	-43.956	57.806
34	4.3476	-1.1104	0.1384	7.1433	-1.0258	1.6133	0.0788	0.1562	0.4455	-0.1237	-0.1962	-0.3998	-0.3853	0.1533	0.1174	0.4455	-0.0041	-0.1303	0.4896	-0.048	0.6795	103.667	-12.851	19.73
35	2.1219	-0.5235	-2.9668	0.4185	2.7698	8.9734	0.0744	-0.4185	0.2863	0.5995	0.398	0.0581	-1.3721	0.9637	-0.4724	1.3097	-0.2959	-0.4321	1.0048	-0.0578	1.5723	111.15	5.197	32.904
36	8.5378	1.9213	1.4807	6.0616	-0.2832	5.3586	-0.7506	-0.1122	1.6484	0.2333	0.3477	0.5675	-1.2897	0.1311	0.4029	1.9111	0.0467	-0.2936	1.1316	-0.084	1.8647	106.462	-4.072	57.797
37	5.5201	-1.4193	0.626	5.8969	-0.5252	0.5638	0.0524	0.2578	0.0409	0.1352	0.004	-0.1717	-0.0856	0.0672	-0.0564	0.3679	-0.0079	-0.0287	0.4312	-0.0371	0.2648	64.07	-8.706	19.425
38	3.3027	4.0299	-1.2877	6.4038	-4.1309	7.7422	-0.7427	-0.2332	0.2554	0.5116	0.453	-0.1347	-0.4638	-0.088	0.2897	0.8809	-0.0743	-0.1324	0.6318	-0.124	0.931	54.178	8.516	32.201
39	8.1203	-1.2768	0.7684	9.0288	0.5937	4.841	-0.1171	-0.6757	0.5572	-0.0995	-0.1329	0.9308	-0.7157	-0.5467	0.25	1.4431	-0.0123	-0.0489	1.4154	-0.0772	1.2073	58.5	0.144	57.461
40	6.8271	1.7098	0.1136	4.1714	0.1601	0.5608	-0.2532	0.0842	0.3568	-0.1122	0.2145	0.2428	-0.0857	-0.079	0.0387	0.3939	0.0025	-0.0549	0.4197	-0.0028	0.3597	35.924	-36.787	19.642
41	5.0196	0.9663	-0.5103	8.3885	-3.6769	8.1619	0.0697	0.3452	1.0255	-0.5019	0.2765	0.5369	-0.2258	-0.8167	-0.3462	0.7711	0.0621	0.0341	1.2086	-0.1413	0.8203	16.74	-33.082	32.948
42	8.7949	-1.4497	-1.7456	9.0637	1.3609	6.2183	0.6072	-0.0621	-1.1425	0.4954	-1.0433	1.3756	-0.1158	-1.0989	0.4361	1.2053	-0.2356	-0.1818	1.528	-0.1647	1.3762	26.377	-35.43	58.032
43	8.5122	2.7327	-3.4755	4.7923	-2.8614	9.8536	0.3692	-0.2787	-0.4064	0.5688	-0.4076	0.4651	-0.8752	-0.4615	0.0384	1.8145	-0.0643	-0.0075	1.8394	-0.0921	1.3709	65.722	-29.556	-98.126
44	4.2702	3.3695	-1.8114	10.1108	-6.6623	7.6103	-0.0032	-0.2953	-0.7258	0.7808	0.0407	-0.1251	-0.4267	-0.2531	-0.0375	1.8006	-0.0022	0.0543	2.0247	-0.1902	1.3726	52.998	-48.748	-98.083
45	4.2734	-3.7833	3.534	9.7593	-4.4063	9.8893	0.0276	-0.6422	-0.8134	0.4617	0.0558	0.0008	0.1877	-0.2073	-0.0834	1.7009	-0.1085	0.2414	2.1422	-0.0113	1.3907	60.204	-70.742	-98.107
46	10.3647	-0.7	5.0271	1.5795	0.5128	9.6435	0.3108	-0.6682	-0.1589	0.383	-0.0555	-0.7297	0.2237	-0.018	-0.2553	1.9101	-0.0506	0.1556	1.9995	0.1818	1.3998	81.875	-78.398	-98.025
47	9.4646	4.1593	5.0036	8.0801	5.4218	10.0806	0.3424	-0.4158	0.3595	0.7058	0.0743	-0.6861	0.8432	0.0683	-0.4167	1.833	0.1358	0.1962	1.9518	0.2965	1.5239	101.524	-66.543	-97.968
48	3.7537	-0.6239	-1.2112	14.7623	5.6545	9.8965	-0.1035	-0.5262	0.5457	1.1387	0.5111	-0.5617	0.226	0.4211	-0.4076	1.5758	0.0544	0.0001	2.1504	0.2423	1.5697	104.437	-43.702	-98.144
49	7.2215	-2.675	-2.3202	3.1239	2.5592	10.1555	-0.1382	-0.9569	0.4174	0.6255	0.1529	0.6524	-0.0594	0.3336	-0.0147	1.6862	-0.1774	-0.0528	2.0937	-0.0079	1.4848	88.535	-27.02	-98.338

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION / Selection: ALL

ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	A	A	2 - 135	1 - 134
2	1	A	A	410 - 525	409 - 524
3	1	A	JA - W	600 - 603	1
4	2	A	A	136 - 190	135 - 189
5	2	A	A	375 - 409	374 - 408
6	3	A	A	191 - 374	190 - 373
7	4	B	B	2 - 135	1 - 134
8	4	B	B	410 - 525	409 - 524
9	4	B	LA - Y	600 - 603	1
10	5	B	B	136 - 190	135 - 189
11	5	B	B	375 - 409	374 - 408
12	6	B	B	191 - 374	190 - 373
13	7	C	C	2 - 135	1 - 134
14	7	C	C	410 - 525	409 - 524
15	7	C	NA - AA	600 - 603	1
16	8	C	C	136 - 190	135 - 189
17	8	C	C	375 - 409	374 - 408
18	9	C	C	191 - 374	190 - 373
19	10	D	D	2 - 135	1 - 134
20	10	D	D	410 - 525	409 - 524
21	10	D	PA - CA	600 - 603	1
22	11	D	D	136 - 190	135 - 189
23	11	D	D	375 - 409	374 - 408
24	12	D	D	191 - 374	190 - 373
25	13	E	E	2 - 135	1 - 134
26	13	E	E	410 - 525	409 - 524
27	13	E	RA - EA	600 - 603	1
28	14	E	E	136 - 190	135 - 189
29	14	E	E	375 - 409	374 - 408
30	15	E	E	191 - 374	190 - 373
31	16	F	F	2 - 135	1 - 134
32	16	F	F	410 - 525	409 - 524
33	16	F	TA - GA	600 - 603	1
34	17	F	F	136 - 190	135 - 189
35	17	F	F	375 - 409	374 - 408
36	18	F	F	191 - 374	190 - 373
37	19	G	G	2 - 135	1 - 134
38	19	G	G	410 - 525	409 - 524
39	19	G	VA - IA	600 - 603	1
40	20	G	G	136 - 190	135 - 189
41	20	G	G	375 - 409	374 - 408
42	21	G	G	191 - 374	190 - 373
43	22	H	H	2 - 135	1 - 134
44	22	H	H	410 - 525	409 - 524
45	23	H	H	136 - 190	135 - 189
46	23	H	H	375 - 409	374 - 408
47	24	H	H	191 - 374	190 - 373
48	25	I	I	2 - 135	1 - 134
49	25	I	I	410 - 525	409 - 524
50	26	I	I	136 - 190	135 - 189
51	26	I	I	375 - 409	374 - 408
52	27	I	I	191 - 374	190 - 373
53	28	J	J	2 - 135	1 - 134
54	28	J	J	410 - 525	409 - 524
55	29	J	J	136 - 190	135 - 189
56	29	J	J	375 - 409	374 - 408
57	30	J	J	191 - 374	190 - 373
58	31	K	K	2 - 135	1 - 134
59	31	K	K	410 - 525	409 - 524
60	32	K	K	136 - 190	135 - 189
61	32	K	K	375 - 409	374 - 408
62	33	K	K	191 - 374	190 - 373
63	34	L	L	2 - 135	1 - 134
64	34	L	L	410 - 525	409 - 524
65	35	L	L	136 - 190	135 - 189
66	35	L	L	375 - 409	374 - 408
67	36	L	L	191 - 374	190 - 373
68	37	M	M	2 - 135	1 - 134
69	37	M	M	410 - 525	409 - 524
70	38	M	M	136 - 190	135 - 189
71	38	M	M	375 - 409	374 - 408
72	39	M	M	191 - 374	190 - 373
73	40	N	N	2 - 135	1 - 134
74	40	N	N	410 - 525	409 - 524
75	41	N	N	136 - 190	135 - 189
76	41	N	N	375 - 409	374 - 408
77	42	N	N	191 - 374	190 - 373
78	43	O	O	1 - 97	1 - 97
79	44	P	P	1 - 97	1 - 97
80	45	Q	Q	1 - 97	1 - 97
81	46	R	R	1 - 97	1 - 97
82	47	S	S	1 - 97	1 - 97
83	48	T	T	1 - 97	1 - 97
84	49	U	U	1 - 97	1 - 97

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