PDB-3e76: Crystal structure of Wild-type GroEL with bound Thallium ions

ID or keywords:

Entry

Database: PDB / ID: 3.0E+76

Title

Crystal structure of Wild-type GroEL with bound Thallium ions

Components

60 kDa chaperonin

Keywords

CHAPERONE / GroEL / HSP60 / chaperonin / thallium / ATP-binding / Nucleotide-binding

Function / homology

Function and homology information

chaperonin ATPase / isomerase activity / ATP-dependent protein folding chaperone / unfolded protein binding / protein refolding / ATP binding / cytoplasm
Similarity search - Function

Biological species

Escherichia coli UTI89 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.94 Å

Authors

Kiser, P.D. / Lorimer, G.H. / Palczewski, K.

Citation

Journal: Acta Crystallogr.,Sect.F / Year: 2009
Title: Use of thallium to identify monovalent cation binding sites in GroEL.
Authors: Kiser, P.D. / Lorimer, G.H. / Palczewski, K.

History

Deposition	Aug 17, 2008	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 25, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Aug 30, 2023	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_initial_refinement_model / struct_conn / 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.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_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id / _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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Validation report

Summary document	3e76_validation.pdf.gz	4.1 MB	Display	wwPDB validaton report
Full document	3e76_full_validation.pdf.gz	4.1 MB	Display
Data in XML	3e76_validation.xml.gz	211.6 KB	Display
Data in CIF	3e76_validation.cif.gz	289.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/e7/3e76 ftp://data.pdbj.org/pub/pdb/validation_reports/e7/3e76	HTTPS FTP

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Related structure data

Related structure data	1xckS 1kp8 2nwc S: Starting model for refinement
Similar structure data	2ynj-d 2yey-d 5w0s-d 4v43-2 1oel-1 6kfv-d 4hel-d 2nwc-d 1sx3-d 4wsc-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 (10) #150 - Jun 2012 Sliding Clamps similarity (1)

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

hetero molecules

819 kDa, 14 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)	135.676, 260.954, 287.872
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Refine code	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	ALA	ALA	VAL	VAL	1	B	B	2 - 39	1 - 38
2	1	1	ALA	ALA	VAL	VAL	1	C	C	2 - 39	1 - 38
3	1	1	ALA	ALA	VAL	VAL	1	A	A	2 - 39	1 - 38
4	1	1	ALA	ALA	VAL	VAL	1	D	D	2 - 39	1 - 38
5	1	1	ALA	ALA	VAL	VAL	1	E	E	2 - 39	1 - 38
6	1	1	ALA	ALA	VAL	VAL	1	F	F	2 - 39	1 - 38
7	1	1	ALA	ALA	VAL	VAL	1	G	G	2 - 39	1 - 38
8	1	1	ALA	ALA	VAL	VAL	1	H	H	2 - 39	1 - 38
9	1	1	ALA	ALA	VAL	VAL	1	I	I	2 - 39	1 - 38
10	1	1	ALA	ALA	VAL	VAL	1	J	J	2 - 39	1 - 38
11	1	1	ALA	ALA	VAL	VAL	1	K	K	2 - 39	1 - 38
12	1	1	ALA	ALA	VAL	VAL	1	L	L	2 - 39	1 - 38
13	1	1	ALA	ALA	VAL	VAL	1	M	M	2 - 39	1 - 38
14	1	1	ALA	ALA	VAL	VAL	1	N	N	2 - 39	1 - 38
1	2	1	PRO	PRO	PHE	PHE	1	B	B	47 - 195	46 - 194
2	2	1	PRO	PRO	PHE	PHE	1	C	C	47 - 195	46 - 194
3	2	1	PRO	PRO	PHE	PHE	1	A	A	47 - 195	46 - 194
4	2	1	PRO	PRO	PHE	PHE	1	D	D	47 - 195	46 - 194
5	2	1	PRO	PRO	PHE	PHE	1	E	E	47 - 195	46 - 194
6	2	1	PRO	PRO	PHE	PHE	1	F	F	47 - 195	46 - 194
7	2	1	PRO	PRO	PHE	PHE	1	G	G	47 - 195	46 - 194
8	2	1	PRO	PRO	PHE	PHE	1	H	H	47 - 195	46 - 194
9	2	1	PRO	PRO	PHE	PHE	1	I	I	47 - 195	46 - 194
10	2	1	PRO	PRO	PHE	PHE	1	J	J	47 - 195	46 - 194
11	2	1	PRO	PRO	PHE	PHE	1	K	K	47 - 195	46 - 194
12	2	1	PRO	PRO	PHE	PHE	1	L	L	47 - 195	46 - 194
13	2	1	PRO	PRO	PHE	PHE	1	M	M	47 - 195	46 - 194
14	2	1	PRO	PRO	PHE	PHE	1	N	N	47 - 195	46 - 194
1	3	1	HIS	HIS	PRO	PRO	1	B	B	401 - 525	400 - 524
2	3	1	HIS	HIS	PRO	PRO	1	C	C	401 - 525	400 - 524
3	3	1	HIS	HIS	PRO	PRO	1	A	A	401 - 525	400 - 524
4	3	1	HIS	HIS	PRO	PRO	1	D	D	401 - 525	400 - 524
5	3	1	HIS	HIS	PRO	PRO	1	E	E	401 - 525	400 - 524
6	3	1	HIS	HIS	PRO	PRO	1	F	F	401 - 525	400 - 524
7	3	1	HIS	HIS	PRO	PRO	1	G	G	401 - 525	400 - 524
8	3	1	HIS	HIS	PRO	PRO	1	H	H	401 - 525	400 - 524
9	3	1	HIS	HIS	PRO	PRO	1	I	I	401 - 525	400 - 524
10	3	1	HIS	HIS	PRO	PRO	1	J	J	401 - 525	400 - 524
11	3	1	HIS	HIS	PRO	PRO	1	K	K	401 - 525	400 - 524
12	3	1	HIS	HIS	PRO	PRO	1	L	L	401 - 525	400 - 524
13	3	1	HIS	HIS	PRO	PRO	1	M	M	401 - 525	400 - 524
14	3	1	HIS	HIS	PRO	PRO	1	N	N	401 - 525	400 - 524
1	4	1	LEU	LEU	ALA	ALA	1	B	B	40 - 46	39 - 45
2	4	1	LEU	LEU	ALA	ALA	1	C	C	40 - 46	39 - 45
3	4	1	LEU	LEU	ALA	ALA	1	A	A	40 - 46	39 - 45
4	4	1	LEU	LEU	ALA	ALA	1	D	D	40 - 46	39 - 45
5	4	1	LEU	LEU	ALA	ALA	1	E	E	40 - 46	39 - 45
6	4	1	LEU	LEU	ALA	ALA	1	F	F	40 - 46	39 - 45
7	4	1	LEU	LEU	ALA	ALA	1	G	G	40 - 46	39 - 45
8	4	1	LEU	LEU	ALA	ALA	1	H	H	40 - 46	39 - 45
9	4	1	LEU	LEU	ALA	ALA	1	I	I	40 - 46	39 - 45
10	4	1	LEU	LEU	ALA	ALA	1	J	J	40 - 46	39 - 45
11	4	1	LEU	LEU	ALA	ALA	1	K	K	40 - 46	39 - 45
12	4	1	LEU	LEU	ALA	ALA	1	L	L	40 - 46	39 - 45
13	4	1	LEU	LEU	ALA	ALA	1	M	M	40 - 46	39 - 45
14	4	1	LEU	LEU	ALA	ALA	1	N	N	40 - 46	39 - 45
1	5	1	ASP	ASP	LEU	LEU	6	B	B	196 - 400	195 - 399
2	5	1	ASP	ASP	LEU	LEU	6	C	C	196 - 400	195 - 399
3	5	1	ASP	ASP	LEU	LEU	6	A	A	196 - 400	195 - 399
4	5	1	ASP	ASP	LEU	LEU	6	D	D	196 - 400	195 - 399
5	5	1	ASP	ASP	LEU	LEU	6	E	E	196 - 400	195 - 399
6	5	1	ASP	ASP	LEU	LEU	6	F	F	196 - 400	195 - 399
7	5	1	ASP	ASP	LEU	LEU	6	G	G	196 - 400	195 - 399
8	5	1	ASP	ASP	LEU	LEU	6	H	H	196 - 400	195 - 399
9	5	1	ASP	ASP	LEU	LEU	6	I	I	196 - 400	195 - 399
10	5	1	ASP	ASP	LEU	LEU	6	J	J	196 - 400	195 - 399
11	5	1	ASP	ASP	LEU	LEU	6	K	K	196 - 400	195 - 399
12	5	1	ASP	ASP	LEU	LEU	6	L	L	196 - 400	195 - 399
13	5	1	ASP	ASP	LEU	LEU	6	M	M	196 - 400	195 - 399
14	5	1	ASP	ASP	LEU	LEU	6	N	N	196 - 400	195 - 399
1	1	2	AGS	AGS	AGS	AGS	1	A	O	549
2	1	2	AGS	AGS	AGS	AGS	1	B	U	549
3	1	2	AGS	AGS	AGS	AGS	1	C	AA	549
4	1	2	AGS	AGS	AGS	AGS	1	D	FA	549
5	1	2	AGS	AGS	AGS	AGS	1	E	LA	549
6	1	2	AGS	AGS	AGS	AGS	1	F	QA	549
7	1	2	AGS	AGS	AGS	AGS	1	G	WA	549
8	1	2	AGS	AGS	AGS	AGS	1	H	BB	549
9	1	2	AGS	AGS	AGS	AGS	1	I	HB	549
10	1	2	AGS	AGS	AGS	AGS	1	J	MB	549
11	1	2	AGS	AGS	AGS	AGS	1	K	RB	549
12	1	2	AGS	AGS	AGS	AGS	1	L	WB	549
13	1	2	AGS	AGS	AGS	AGS	1	M	BC	549
14	1	2	AGS	AGS	AGS	AGS	1	N	GC	549

NCS ensembles :

ID
1
2

#1: Protein	60 kDa chaperonin / Protein Cpn60 / groEL protein Mass: 57260.504 Da / Num. of mol.: 14 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli UTI89 (bacteria) / Gene: groL, groEL, UTI89_C4741 / Production host: Escherichia coli (E. coli) / References: UniProt: Q1R3B6, EC: 3.6.4.9
#2: Chemical	ChemComp-AGS / PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER / ATP-GAMMA-S / ADENOSINE 5'-(3-THIOTRIPHOSPHATE) / ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE) / ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE Mass: 523.247 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₂P₃S / Comment: ATP-gamma-S, energy-carrying molecule analogue*YM
#3: Chemical	... ChemComp-TL / THALLIUM (I) ION Mass: 204.383 Da / Num. of mol.: 46 / Source method: obtained synthetically / Formula: Tl
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: Mg

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 3.27 Å³/Da / Density % sol: 62.37 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8 Details: pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: NSLS / Beamline: X4A / Wavelength: 0.97741 Å
Detector	Type: ADSC QUANTUM 4 / Detector: CCD / Date: Apr 9, 2008
Radiation	Monochromator: KOHZU double crystal monochromator with a sagittally focused second crystal Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97741 Å / Relative weight: 1
Reflection	Resolution: 3.94→50 Å / Num. obs: 90513 / % possible obs: 98 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 8.3 % / R_merge(I) obs: 0.189 / Net I/σ(I): 12.8
Reflection shell	Resolution: 3.94→4.08 Å / Redundancy: 5.2 % / R_merge(I) obs: 0.96 / Mean I/σ(I) obs: 2.1 / % possible all: 88

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0019	refinement
HKL-2000		data collection
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB Entry: 1XCK

1xck

Resolution: 3.94→49.39 Å / Cor.coef. F_o:F_c: 0.897 / Cor.coef. F_o:F_c free: 0.857 / SU B: 129.239 / SU ML: 0.842 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: Overall temperature factor/TLS / Cross valid method: THROUGHOUT / ESU R Free: 0.952 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.293	4456	5 %	RANDOM
R_work	0.261	-	-	-
obs	0.262	84364	97.7 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 125.21 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.53 Å²	0 Å²	0 Å²
2-	-	-1.48 Å²	0 Å²
3-	-	-	5.01 Å²

Refinement step

Cycle: LAST / Resolution: 3.94→49.39 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	53970	0	494	0	54464

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.022	54824
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	0.919	1.998	74130
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.16	5	7322
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.542	26.067	2100
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.526	15	10080
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.587	15	308
X-RAY DIFFRACTION	r_chiral_restr	0.058	0.2	9030
X-RAY DIFFRACTION	r_gen_planes_refined	0.002	0.02	39648
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.181	0.2	23119
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.285	0.2	37743
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.133	0.2	1094
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined	0.181	0.2	18
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.322	0.2	70
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.231	0.2	9
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

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	B	2308	tight positional	0.02	0.05
1	2	C	2308	tight positional	0.04	0.05
1	3	A	2308	tight positional	0.04	0.05
1	4	D	2308	tight positional	0.02	0.05
1	5	E	2308	tight positional	0.03	0.05
1	6	F	2308	tight positional	0.02	0.05
1	7	G	2308	tight positional	0.03	0.05
1	8	H	2308	tight positional	0.02	0.05
1	9	I	2308	tight positional	0.04	0.05
1	10	J	2308	tight positional	0.05	0.05
1	11	K	2308	tight positional	0.04	0.05
1	12	L	2308	tight positional	0.02	0.05
1	13	M	2308	tight positional	0.05	0.05
1	14	N	2308	tight positional	0.02	0.05
2	1	A	31	tight positional	0.02	0.05
2	2	B	31	tight positional	0.01	0.05
2	3	C	31	tight positional	0.02	0.05
2	4	D	31	tight positional	0.02	0.05
2	5	E	31	tight positional	0.01	0.05
2	6	F	31	tight positional	0.02	0.05
2	7	G	31	tight positional	0.02	0.05
2	8	H	31	tight positional	0.02	0.05
2	9	I	31	tight positional	0.01	0.05
2	10	J	31	tight positional	0.02	0.05
2	11	K	31	tight positional	0.02	0.05
2	12	L	31	tight positional	0.02	0.05
2	13	M	31	tight positional	0.11	0.05
2	14	N	31	tight positional	0.02	0.05
1	1	B	1547	loose positional	1.11	5
1	2	C	1547	loose positional	1	5
1	3	A	1547	loose positional	0.95	5
1	4	D	1547	loose positional	1.04	5
1	5	E	1547	loose positional	1.04	5
1	6	F	1547	loose positional	1.21	5
1	7	G	1547	loose positional	0.79	5
1	8	H	1547	loose positional	1.09	5
1	9	I	1547	loose positional	0.89	5
1	10	J	1547	loose positional	1.06	5
1	11	K	1547	loose positional	1.12	5
1	12	L	1547	loose positional	0.96	5
1	13	M	1547	loose positional	1.34	5
1	14	N	1547	loose positional	1.63	5

LS refinement shell

Resolution: 3.94→4.04 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.333	287	-
R_work	0.334	5357	-
obs	-	-	85.19 %

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	8.2251	-2.5856	-1.1985	6.461	0.5261	1.1105	0.1576	0.2223	-0.0884	0.215	-0.0477	-0.2035	-0.2537	-0.0144	-0.1099	-0.8297	-0.0296	-0.1095	-0.8776	-0.0624	-0.6398	-4.6044	45.9269	62.2561
2	4.4455	4.1434	-2.1796	6.2984	-4.5467	13.7894	0.1299	-0.1033	0.5198	-0.4744	0.0412	1.1534	0.8742	-0.5934	-0.171	-0.0846	0.116	-0.0829	-0.8115	0.0338	-0.0712	-23.4573	47.9222	86.5107
3	8.3797	0.4202	0.3898	8.8386	1.566	3.9325	-0.1189	-0.4511	-0.2848	0.3757	0.1849	-0.2247	0.2246	0.3547	-0.066	-0.1762	0.0633	-0.1537	-0.694	0.1457	-0.3619	-1.4696	43.8057	101.5075
4	9.615	1.5484	-0.1303	4.7183	0.9521	1.1157	0.0554	0.0507	0.0855	0.0103	0.0535	-0.4101	0.0361	-0.4542	-0.1089	-0.8376	-0.0052	-0.0801	-0.8038	-0.0597	-0.4885	-29.632	14.9709	61.6097
5	0.7324	-1.377	2.6191	6.7618	-6.5757	11.7534	0.0511	-0.3221	-0.872	-0.0756	0.1335	1.1807	0.9008	-0.0316	-0.1846	-0.1125	0.0562	-0.0974	0.1445	-0.0583	0.1093	-43.4182	1.7512	85.7884
6	10.2983	0.4158	-0.6656	5.8698	-0.2121	5.0964	0.4998	-0.6072	-0.1617	0.9872	-0.628	-0.951	-0.0653	-0.1629	0.1283	0.388	-0.1827	-0.2689	-0.4851	0.0901	0.1326	-27.1175	16.9516	100.8691
7	5.2018	1.0529	0.6989	9.8003	-0.376	1.3496	0.0451	-0.3813	-0.0077	0.0828	0.0789	0.1998	0.1837	-0.3603	-0.1241	-0.77	-0.015	0.0018	-0.7126	-0.0348	-0.5449	-21.1754	-23.9668	61.7482
8	13.8182	-5.1611	4.1208	2.3613	-3.4286	9.4611	0.2451	1.296	-0.7921	0.1225	0.3404	0.0049	0.8487	0.2404	-0.5855	0.505	-0.3068	0.0061	-0.1526	-0.1253	0.3623	-19.7285	-42.3538	86.3652
9	5.2235	-1.466	0.5075	5.1104	-1.5594	5.575	-0.7388	-0.0353	0.8006	1.2837	0.8094	-0.5841	-0.5345	-0.41	-0.0706	1.1385	0.2472	-0.1278	-0.1763	-0.1135	0.4748	-21.2889	-19.718	100.6885
10	6.3509	-1.9152	0.9412	7.7613	-0.6994	1.6228	0.2296	-0.159	0.3127	0.1002	-0.0092	0.1945	0.266	-0.1819	-0.2204	-0.7357	-0.0864	0.0307	-0.8308	0.0094	-0.826	14.7232	-41.5164	62.269
11	7.1664	4.5257	6.155	3.0928	2.5806	12.5564	0.0121	-0.5634	-0.0775	0.0351	0.4906	-1.0171	-0.6826	0.8752	-0.5026	-0.1062	-0.0396	0.0128	-0.6215	-0.2273	-0.138	29.9087	-51.2756	87.0989
12	12.822	0.2116	-1.543	7.2163	-0.4908	3.5506	0.1849	-0.5409	1.1573	0.3493	-0.1285	0.0659	-0.529	-0.3753	-0.0564	0.1356	-0.1485	0.1426	-0.6199	-0.0829	-0.3337	11.1403	-37.6563	100.7731
13	9.8402	-0.1494	0.0862	5.0238	-0.3226	2.0482	0.2572	-0.1641	0.2349	0.1421	0.1677	-0.0874	0.3471	0.4509	-0.4249	-0.7782	-0.0118	-0.0309	-0.7151	-0.0056	-0.697	50.7812	-24.4415	63.1923
14	0.0876	0.9244	0.8682	14.0883	9.6573	8.6615	0.2809	0.4316	1.1459	-0.8962	0.6414	-1.5647	-0.0379	0.8243	-0.9223	0.13	0.1828	-0.041	0.8002	-0.1088	0.1751	67.7545	-18.3603	88.2125
15	14.0094	-3.439	-1.659	7.691	-2.086	3.9932	0.5246	-1.5059	0.9246	0.5336	-0.398	0.2317	0.0835	0.2761	-0.1265	0.2802	-0.5121	0.0465	0.0153	-0.381	-0.2396	45.5602	-24.9212	101.8886
16	6.6888	1.3804	-0.4699	6.7144	0.8065	2.1889	-0.063	0.0404	0.1933	0.1429	0.3351	-0.126	0.0423	0.2609	-0.2721	-0.8438	-0.0048	-0.0574	-0.7166	0.0877	-0.6894	59.8278	14.2524	63.4272
17	6.623	-1.3825	3.8175	4.9731	4.1438	7.4113	0.2571	0.6201	1.2793	-0.4423	-0.029	-0.8322	-0.4298	0.0777	-0.2281	-0.0197	-0.2142	0.2136	0.5851	0.0162	0.0504	65.3712	31.7639	88.178
18	13.6361	-2.2438	0.5313	8.6983	-0.2799	3.188	0.0419	-0.3184	-0.8436	0.2428	0.1164	-0.0293	0.6245	0.4232	-0.1582	0.0318	-0.0021	-0.0235	-0.0919	-0.1179	-0.7709	55.5926	10.7277	102.319
19	4.952	0.7514	-0.3209	9.0999	-0.0595	1.8568	0.2271	-0.1774	0.1461	0.0338	-0.0857	-0.1052	-0.4323	0.2366	-0.1414	-0.8088	-0.0171	-0.0527	-0.7089	0.0429	-0.5517	35.2855	45.7097	63.0117
20	12.4259	4.201	-0.8242	2.0401	2.0656	8.9224	0.4343	1.3036	1.6216	-0.3873	0.1336	-0.403	-0.5857	-0.1848	-0.5679	0.5044	-0.0998	-0.0721	-0.4252	0.2174	0.4757	24.8033	61.4029	87.4304
21	8.0691	1.3043	0.2084	11.418	-0.6018	4.3381	-0.4974	0.1588	0.1709	-0.2086	0.421	-0.5496	-0.1312	0.5328	0.0763	-0.2638	-0.0264	-0.118	-0.2902	-0.0511	-0.7726	35.3947	41.4378	101.7482
22	8.9433	-1.9522	1.4608	7.2437	0.3453	2.2694	-0.089	0.3403	0.1394	-0.1972	0.2074	0.0169	0.202	0.5769	-0.1184	-0.8618	0.0328	-0.0341	-0.4905	0.0122	-0.8383	59.4428	-8.9685	30.0868
23	7.1013	4.2458	2.1463	3.0796	2.6528	4.1152	0.4952	-0.4661	-0.8267	0.5509	0.3112	-0.7138	1.14	0.5932	-0.8064	0.2468	0.1365	-0.2386	0.7599	-0.0882	0.3565	64.1353	-26.6857	5.3785
24	13.0783	0.632	0.1304	6.5106	-0.8931	2.3675	-0.2001	-0.598	1.2606	-0.8236	-0.0971	0.4382	-0.6301	-0.0226	0.2972	0.0831	0.0341	-0.1935	0.5691	-0.2838	-0.4918	56.7327	-4.8061	-8.6428
25	6.9457	1.6406	0.575	9.115	0.3691	1.6787	0.2318	0.1328	-0.4295	-0.2898	-0.1682	-0.1984	0.4529	0.3062	-0.0636	-0.7439	0.0703	0.0343	-0.6326	0.0732	-0.912	32.2107	-38.1853	29.3725
26	4.9224	-1.7002	4.7628	5.8135	-1.1518	4.6845	0.4689	-0.5771	-1.2942	0.7628	-0.1295	-0.1205	1.065	-0.5175	-0.3394	0.7287	0.153	0.0568	0.2396	0.0887	-0.0924	20.9571	-52.7027	4.5163
27	7.4727	-4.0606	-0.7346	9.5639	0.7316	5.2952	-0.2963	-0.5203	0.3546	0.336	0.1677	-0.7648	0.3974	0.7004	0.1286	-0.045	-0.0133	-0.0756	0.1481	-0.0963	-0.6704	33.5935	-33.546	-9.3298
28	8.499	2.6438	0.1924	7.0017	-0.9179	2.1162	0.2539	0.1068	-0.1602	-0.2863	0.0103	0.1598	0.3178	-0.2346	-0.2642	-0.7961	-0.0054	0.0427	-0.5969	0.0203	-0.8192	-7.5613	-35.0643	28.6424
29	2.392	-4.3848	3.4855	8.3142	-5.6187	7.2247	-0.0374	-0.2866	-0.3445	0.815	0.79	0.7647	0.844	-1.7357	-0.7526	0.5399	-0.3893	-0.0065	0.8026	0.0979	0.232	-25.9705	-35.3237	3.7945
30	5.7305	-0.644	-0.3387	10.4406	0.9373	4.7145	0.0124	0.3654	-0.2886	-0.4006	-0.0329	0.1596	0.5376	0.0883	0.0204	-0.0566	0.0702	0.0661	0.597	0.1309	-0.4485	-3.3811	-33.6062	-10.2272
31	11.0133	-2.5562	-0.8769	5.3194	-0.3686	2.0811	0.1044	0.3199	0.0872	-0.2392	-0.1239	-0.1539	-0.1195	-0.4436	0.0195	-0.8502	0.026	0.0451	-0.605	-0.114	-0.7373	-29.9373	-2.1487	28.0229
32	0.4227	-0.4936	1.2292	0.5764	-1.4355	3.575	0.3703	-0.23	1.1588	1.3779	-0.0186	1.1079	-1.5092	-1.2406	-0.3517	0.2655	0.087	-0.0138	1.335	-0.226	0.6484	-41.5444	12.0847	3.2384
33	7.4063	0.8006	0.7344	4.1238	2.1879	6.1677	0.3334	-0.0611	-0.2424	-1.0611	-0.669	-0.4377	-0.1873	-0.0597	0.3355	0.3515	0.232	0.2357	0.5687	0.1311	-0.1132	-26.0504	-4.4821	-11.1576
34	6.4112	0.1957	-1.5181	9.8349	0.3331	1.3235	-0.0179	0.2678	0.1639	-0.4478	-0.1399	0.5155	-0.4098	-0.321	0.1578	-0.5694	0.1435	-0.1294	-0.6119	-0.1151	-0.5353	-18.1323	35.9384	28.5034
35	2.7772	-1.2549	0.6812	1.1022	-1.3061	2.0292	0.0947	-0.2433	2.3457	-0.4588	0.2616	0.0871	0.4524	0.7741	-0.3563	1.3498	0.5159	-0.025	0.9594	-0.1176	0.9847	-14.1475	54.5005	4.2438
36	0.7735	0.3828	0.2778	5.3063	-1.146	2.6571	-0.6451	0.361	-0.7663	-0.789	0.489	-0.3479	0.1602	-0.155	0.1561	0.9636	-0.0232	0.0516	0.7294	-0.0545	0.4627	-17.2157	32.0663	-10.6798
37	6.4145	2.4536	-0.0369	9.6967	1.4265	1.6578	0.0381	0.3724	0.4271	-0.6333	0.0714	0.1114	-0.4968	0.2557	-0.1096	-0.6068	0.0322	-0.0216	-0.6081	-0.0182	-0.4555	19.1028	50.4228	29.264
38	2.984	-3.3462	-3.7723	8.3574	2.1378	5.7197	0.2153	0.9386	0.9231	0.5693	0.0277	-0.7404	-0.3457	0.3746	-0.243	1.0706	-0.117	0.2055	0.6643	0.1104	0.9198	35.9129	59.2202	5.0111
39	3.6453	2.316	0.6085	1.544	-0.0039	2.2048	-0.1659	1.069	-0.2573	0.2904	0.3166	0.6422	-0.0779	0.5755	-0.1507	1.3675	0.1878	0.013	1.1288	-0.1589	0.4702	16.2614	48.0937	-9.9434
40	8.6608	1.0718	0.896	6.6405	1.1947	2.0706	0.1072	0.1994	0.3751	-0.5249	-0.1123	0.2183	-0.2937	0.3958	0.0051	-0.6888	-0.0412	-0.0106	-0.5819	0.1236	-0.5451	53.5534	30.4579	30.0582
41	3.556	-5.045	-5.7141	7.1574	8.1066	9.1818	1.5702	-0.1509	-0.5866	-0.5373	-0.2	-1.9788	-0.1635	-1.0405	-1.3702	0.8042	-0.2377	-0.2995	1.3985	-0.0944	0.6371	70.574	22.96	5.624
42	6.652	-1.4465	-1.5064	3.9327	-0.9628	0.8013	1.2545	1.6381	-0.3378	-0.3488	-0.7369	0.4878	-0.574	-0.4169	-0.5176	1.7661	0.4339	-0.1286	1.2362	0.0036	0.2623	48.8699	30.9828	-8.6739

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 135
2	X-RAY DIFFRACTION	1	A	410 - 525
3	X-RAY DIFFRACTION	2	A	136 - 190
4	X-RAY DIFFRACTION	2	A	375 - 409
5	X-RAY DIFFRACTION	3	A	191 - 374
6	X-RAY DIFFRACTION	4	B	2 - 135
7	X-RAY DIFFRACTION	4	B	410 - 525
8	X-RAY DIFFRACTION	5	B	136 - 190
9	X-RAY DIFFRACTION	5	B	375 - 409
10	X-RAY DIFFRACTION	6	B	191 - 374
11	X-RAY DIFFRACTION	7	C	2 - 135
12	X-RAY DIFFRACTION	7	C	410 - 525
13	X-RAY DIFFRACTION	8	C	136 - 190
14	X-RAY DIFFRACTION	8	C	375 - 409
15	X-RAY DIFFRACTION	9	C	191 - 374
16	X-RAY DIFFRACTION	10	D	2 - 135
17	X-RAY DIFFRACTION	10	D	410 - 525
18	X-RAY DIFFRACTION	11	D	136 - 190
19	X-RAY DIFFRACTION	11	D	375 - 409
20	X-RAY DIFFRACTION	12	D	191 - 374
21	X-RAY DIFFRACTION	13	E	2 - 135
22	X-RAY DIFFRACTION	13	E	410 - 525
23	X-RAY DIFFRACTION	14	E	136 - 190
24	X-RAY DIFFRACTION	14	E	375 - 409
25	X-RAY DIFFRACTION	15	E	191 - 374
26	X-RAY DIFFRACTION	16	F	2 - 135
27	X-RAY DIFFRACTION	16	F	410 - 525
28	X-RAY DIFFRACTION	17	F	136 - 190
29	X-RAY DIFFRACTION	17	F	375 - 409
30	X-RAY DIFFRACTION	18	F	191 - 374
31	X-RAY DIFFRACTION	19	G	2 - 135
32	X-RAY DIFFRACTION	19	G	410 - 525
33	X-RAY DIFFRACTION	20	G	136 - 190
34	X-RAY DIFFRACTION	20	G	375 - 409
35	X-RAY DIFFRACTION	21	G	191 - 374
36	X-RAY DIFFRACTION	22	H	2 - 135
37	X-RAY DIFFRACTION	22	H	410 - 525
38	X-RAY DIFFRACTION	23	H	136 - 190
39	X-RAY DIFFRACTION	23	H	375 - 409
40	X-RAY DIFFRACTION	24	H	191 - 374
41	X-RAY DIFFRACTION	25	I	2 - 135
42	X-RAY DIFFRACTION	25	I	410 - 525
43	X-RAY DIFFRACTION	26	I	136 - 190
44	X-RAY DIFFRACTION	26	I	375 - 409
45	X-RAY DIFFRACTION	27	I	191 - 374
46	X-RAY DIFFRACTION	28	J	2 - 135
47	X-RAY DIFFRACTION	28	J	410 - 525
48	X-RAY DIFFRACTION	29	J	136 - 190
49	X-RAY DIFFRACTION	29	J	375 - 409
50	X-RAY DIFFRACTION	30	J	191 - 374
51	X-RAY DIFFRACTION	31	K	2 - 135
52	X-RAY DIFFRACTION	31	K	410 - 525
53	X-RAY DIFFRACTION	32	K	136 - 190
54	X-RAY DIFFRACTION	32	K	375 - 409
55	X-RAY DIFFRACTION	33	K	191 - 374
56	X-RAY DIFFRACTION	34	L	2 - 135
57	X-RAY DIFFRACTION	34	L	410 - 525
58	X-RAY DIFFRACTION	35	L	136 - 190
59	X-RAY DIFFRACTION	35	L	375 - 409
60	X-RAY DIFFRACTION	36	L	191 - 374
61	X-RAY DIFFRACTION	37	M	2 - 135
62	X-RAY DIFFRACTION	37	M	410 - 525
63	X-RAY DIFFRACTION	38	M	136 - 190
64	X-RAY DIFFRACTION	38	M	375 - 409
65	X-RAY DIFFRACTION	39	M	191 - 374
66	X-RAY DIFFRACTION	40	N	2 - 135
67	X-RAY DIFFRACTION	40	N	410 - 525
68	X-RAY DIFFRACTION	41	N	136 - 190
69	X-RAY DIFFRACTION	41	N	375 - 409
70	X-RAY DIFFRACTION	42	N	191 - 374

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