PDB-3qkt: Rad50 ABC-ATPase with adjacent coiled-coil region in complex with...

ID or keywords:

Entry

Database: PDB / ID: 3qkt

Title

Rad50 ABC-ATPase with adjacent coiled-coil region in complex with AMP-PNP

Components

DNA double-strand break repair rad50 ATPase

Keywords

REPLICATION / RecA-like fold / coiled-coils / ATPase / ATP binding / DNA binding / Mre11

Function / homology

Function and homology information

double-strand break repair / ATP hydrolysis activity / zinc ion binding / ATP binding / identical protein binding
Similarity search - Function

Biological species

Pyrococcus furiosus (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Williams, G.J. / Williams, R.S. / Arvai, A. / Moncalian, G. / Tainer, J.A.

Citation

Journal: Nat.Struct.Mol.Biol. / Year: 2011
Title: ABC ATPase signature helices in Rad50 link nucleotide state to Mre11 interface for DNA repair.
Authors: Williams, G.J. / Williams, R.S. / Williams, J.S. / Moncalian, G. / Arvai, A.S. / Limbo, O. / Guenther, G. / Sildas, S. / Hammel, M. / Russell, P. / Tainer, J.A.

History

Deposition	Feb 1, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 30, 2011	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Jul 26, 2017	Group: Refinement description / Source and taxonomy / Category: entity_src_gen / software
Revision 1.3	Sep 13, 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 / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._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_label_asym_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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3qkt.cif.gz	568.2 KB	Display	PDBx/mmCIF format
PDB format	pdb3qkt.ent.gz	469.2 KB	Display	PDB format
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Validation report

Summary document	3qkt_validation.pdf.gz	1.5 MB	Display	wwPDB validaton report
Full document	3qkt_full_validation.pdf.gz	1.5 MB	Display
Data in XML	3qkt_validation.xml.gz	59.6 KB	Display
Data in CIF	3qkt_validation.cif.gz	84.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qk/3qkt ftp://data.pdbj.org/pub/pdb/validation_reports/qk/3qkt	HTTPS FTP

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Related structure data

Related structure data	3qkrC 3qksC 3qkuC 1us8S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	1c8m-d 4wm8-d 4zjm-d 1h8t-d 2x5i-d 1fpn-d 6mcp-1 6bys-5 2qcs-d 3nel-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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	#108 - Dec 2008 Hsp90 similarity (1) #168 - Dec 2013 DNA Helicase similarity (1) #182 - Feb 2015 Insulin receptor similarity (1) #214 - Oct 2017 Chimeric Antigen Receptors similarity (1) #238 - Oct 2019 Ribonucleotide Reductase similarity (1) #43 - Jul 2003 Src Tyrosine Kinase similarity (1) #50 - Feb 2004 Glycolytic Enzymes similarity (1) #60 - Dec 2004 Ubiquitin similarity (1) #73 - Jan 2006 Topoisomerase similarity (1) #80 - Aug 2006 AAA+ Proteases similarity (1) #95 - Nov 2007 Multidrug Resistance Transporters similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#108 - Dec 2008
Hsp90
similarity (1)
#168 - Dec 2013
DNA Helicase
similarity (1)
#182 - Feb 2015
Insulin receptor
similarity (1)
#214 - Oct 2017
Chimeric Antigen Receptors
similarity (1)
#238 - Oct 2019
Ribonucleotide Reductase
similarity (1)
#43 - Jul 2003
Src Tyrosine Kinase
similarity (1)
#50 - Feb 2004
Glycolytic Enzymes
similarity (1)
#60 - Dec 2004
Ubiquitin
similarity (1)
#73 - Jan 2006
Topoisomerase
similarity (1)
#80 - Aug 2006
AAA+ Proteases
similarity (1)
#95 - Nov 2007
Multidrug Resistance Transporters
similarity (1)

Deposited unit

A: DNA double-strand break repair rad50 ATPase

B: DNA double-strand break repair rad50 ATPase

C: DNA double-strand break repair rad50 ATPase

D: DNA double-strand break repair rad50 ATPase

hetero molecules

157 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: DNA double-strand break repair rad50 ATPase

B: DNA double-strand break repair rad50 ATPase

hetero molecules

defined by author&software
78.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: DNA double-strand break repair rad50 ATPase

D: DNA double-strand break repair rad50 ATPase

hetero molecules

defined by author&software
78.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	83.390, 108.517, 150.366
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	DNA double-strand break repair rad50 ATPase / Rad50 ABC-ATPase Mass: 38608.617 Da / Num. of mol.: 4 / Fragment: UNP residues 1-177, 726-882 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pyrococcus furiosus (archaea) / Gene: rad50, PF1167 / Production host: Escherichia coli (E. coli) References: UniProt: P58301, Hydrolases; Acting on acid anhydrides
#2: Chemical	ChemComp-ANP / PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER Mass: 506.196 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₀H₁₇N₆O₁₂P₃ / Comment: AMP-PNP, energy-carrying molecule analogue*YM
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 935 / Source method: isolated from a natural source / Formula: H₂O
Sequence details	THE RAD50 ABC-ATPASE CONSTRUCT CONSISTS OF UNP RESIDUES 1-177 AND 726-882 CONNECTED BY AN ...THE RAD50 ABC-ATPASE CONSTRUCT CONSISTS OF UNP RESIDUES 1-177 AND 726-882 CONNECTED BY AN ENGINEERED LINKER (GGSGG)

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.2 Å³/Da / Density % sol: 44.16 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 9 Details: 100 mM Tris, 100 mM sodium chloride, 16-18% PEG550 MME, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 12.3.1 / Wavelength: 1.11
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 1, 2006
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.11 Å / Relative weight: 1
Reflection	Resolution: 1.9→87.995 Å / Num. all: 107886 / Num. obs: 105235 / % possible obs: 97.5 % / Observed criterion σ(F): -3 / Observed criterion σ(I): -3 / Redundancy: 5.3 % / R_merge(I) obs: 0.056 / Net I/σ(I): 25.4
Reflection shell	Resolution: 1.9→1.9219 Å / Redundancy: 2.6 % / R_merge(I) obs: 0.48 / Mean I/σ(I) obs: 1.9 / % possible all: 81.8

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Processing

Software

Name	Version	Classification
Blu-Ice		data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.6.1_357)	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1US8

1us8

Resolution: 1.9→49.651 Å / SU ML: 0.26 / σ(F): 1.34 / Phase error: 25.27 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2436	5287	5.03 %	RANDOM
R_work	0.1921	-	-	-
obs	0.1947	105157	97.47 %	-
all	-	102496	-	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 44.944 Å² / k_sol: 0.314 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.7719 Å²	-0 Å²	0 Å²
2-	-	-6.6648 Å²	0 Å²
3-	-	-	5.8929 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→49.651 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10535	0	128	935	11598

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	10829
X-RAY DIFFRACTION	f_angle_d	0.97	14580
X-RAY DIFFRACTION	f_dihedral_angle_d	16.551	4262
X-RAY DIFFRACTION	f_chiral_restr	0.062	1651
X-RAY DIFFRACTION	f_plane_restr	0.004	1812

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.9003-1.9219	0.3379	134	0.3266	2309	X-RAY DIFFRACTION	69
1.9219-1.9445	0.3212	159	0.2719	2754	X-RAY DIFFRACTION	82
1.9445-1.9682	0.2875	158	0.2361	3075	X-RAY DIFFRACTION	91
1.9682-1.9931	0.2815	185	0.2186	3244	X-RAY DIFFRACTION	96
1.9931-2.0194	0.2508	176	0.2082	3311	X-RAY DIFFRACTION	98
2.0194-2.047	0.2421	166	0.1993	3394	X-RAY DIFFRACTION	99
2.047-2.0763	0.25	178	0.2001	3366	X-RAY DIFFRACTION	100
2.0763-2.1073	0.2591	178	0.1993	3334	X-RAY DIFFRACTION	100
2.1073-2.1402	0.286	181	0.2023	3420	X-RAY DIFFRACTION	100
2.1402-2.1753	0.2531	192	0.1921	3339	X-RAY DIFFRACTION	100
2.1753-2.2128	0.2628	176	0.2039	3411	X-RAY DIFFRACTION	100
2.2128-2.253	0.3122	161	0.2469	3290	X-RAY DIFFRACTION	97
2.253-2.2964	0.2922	173	0.2306	3318	X-RAY DIFFRACTION	98
2.2964-2.3432	0.2613	187	0.1864	3378	X-RAY DIFFRACTION	100
2.3432-2.3942	0.2304	179	0.1832	3410	X-RAY DIFFRACTION	100
2.3942-2.4499	0.2361	160	0.1811	3401	X-RAY DIFFRACTION	100
2.4499-2.5111	0.2513	164	0.1886	3403	X-RAY DIFFRACTION	100
2.5111-2.579	0.2606	178	0.1935	3424	X-RAY DIFFRACTION	100
2.579-2.6549	0.2293	214	0.1932	3343	X-RAY DIFFRACTION	100
2.6549-2.7406	0.2222	192	0.1983	3396	X-RAY DIFFRACTION	100
2.7406-2.8385	0.274	203	0.2028	3392	X-RAY DIFFRACTION	100
2.8385-2.9522	0.264	179	0.2001	3412	X-RAY DIFFRACTION	100
2.9522-3.0865	0.2149	152	0.1936	3460	X-RAY DIFFRACTION	100
3.0865-3.2492	0.2651	188	0.184	3416	X-RAY DIFFRACTION	100
3.2492-3.4527	0.227	160	0.1813	3450	X-RAY DIFFRACTION	100
3.4527-3.7193	0.2409	194	0.1739	3413	X-RAY DIFFRACTION	100
3.7193-4.0934	0.2276	172	0.1681	3470	X-RAY DIFFRACTION	100
4.0934-4.6853	0.1954	190	0.1551	3477	X-RAY DIFFRACTION	100
4.6853-5.9015	0.218	183	0.1701	3520	X-RAY DIFFRACTION	100
5.9015-49.6683	0.2347	175	0.2078	3540	X-RAY DIFFRACTION	96

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	1.2348	0.4856	-0.2749	1.2242	1.0779	2.9419	0.088	0.346	-0.331	-0.2034	0.0569	0.2592	0.2989	-0.0824	0.0918	0.1994	0.0208	-0.0374	0.2551	-0.056	0.2732	12.7236	9.5452	-17.6503
2	0.8563	0.2151	-0.7807	1.9324	0.7726	1.1897	0.4588	0.8832	-0.1558	-1.0391	-0.2962	0.6218	0.1064	-0.5854	0.1172	0.2741	0.0287	-0.1519	0.428	-0.0646	0.2961	5.0143	17.1032	-22.5732
3	0.4943	0.3259	-0.3219	1.1414	0.6096	3.3384	0.0282	0.0705	-0.2021	-0.0825	-0.0553	-0.0501	0.0353	0.19	-0.0022	0.1652	0.0119	-0.0401	0.1912	-0.0151	0.1851	15.3833	15.4764	-12.4649
4	0.4781	0.4075	-0.9373	2.7517	-0.8232	2.1911	0.1679	-0.4703	-0.2557	0.8507	-0.2017	0.3425	0.0132	1.2901	-0.0208	0.253	0.1575	0.0121	0.4288	0.0504	0.335	25.9252	11.8558	-6.6798
5	1.9969	-0.0086	-0.5072	1.289	1.5242	1.835	-0.2475	0.4482	-0.4393	-0.3803	-0.1878	-0.4253	0.6282	-0.0191	0.1157	0.2299	0.0336	-0.002	0.3194	-0.1007	0.2379	18.0953	9.5873	-21.2204
6	0.423	0.0251	-0.0255	0.5907	0.0981	0.5488	-0.0042	0.3082	-0.2788	-0.2989	-0.397	0.2075	0.9961	0.0638	0.2054	0.3859	0.1346	0.0748	0.3255	-0.0098	0.2553	23.2497	4.6993	-19.2085
7	0.0172	0.2379	0.1841	4.1124	0.5056	5.9712	-0.0273	0.6145	0.2404	0.0707	-0.1866	-0.4561	0.6303	-0.0885	0.4399	0.327	0.3619	0.2495	0.8586	0.1492	0.6429	30.351	0.6279	-17.235
8	2.0804	0.6426	0.3446	0.9955	0.649	0.7598	-0.2774	0.5465	-0.2786	-0.4316	0.2648	-0.0983	-0.5835	0.174	0.1671	0.2925	0.1147	-0.0297	0.6775	-0.1094	0.2177	22.0225	9.3692	-34.0769
9	1.9271	-1.3452	-2.0337	2.9285	1.5268	2.1197	-0.2734	-0.5984	-0.3805	-0.0344	0.9306	-0.6921	-0.0556	0.4674	-0.227	0.3243	-0.0337	-0.0033	0.5748	-0.1142	0.2872	28.8045	16.8958	-26.3329
10	1.1506	-0.4833	0.3447	1.3167	0.7317	0.785	-0.1321	-0.1226	0.0064	0.1773	0.0053	-0.1208	-0.2363	0.1456	-0.0557	0.2004	-0.0095	-0.0355	0.2019	0.0157	0.1603	20.7165	28.0166	-11.518
11	0.787	-0.2229	-0.4354	1.9878	0.7515	0.7414	0.0547	0.0355	-0.0055	-0.7355	0.0436	-0.6336	0.5287	1.0795	-0.1283	0.3689	0.0235	0.0697	0.3761	0.0776	0.4331	26.1454	35.8629	-18.8789
12	0.5758	-0.3783	1.2562	1.3579	-1.646	4.1873	0.0106	-0.2366	-0.0132	-0.0936	-0.8628	-0.565	1.3244	0.4656	0.4843	0.8098	0.2353	0.4089	0.5701	0.3196	0.6232	33.3965	40.0057	-34.1055
13	0.7409	-0.8514	1.2098	1.9817	-3.1258	4.9833	-0.0427	-0.0911	-0.0984	0.1913	-0.6926	-0.2089	-0.3202	0.7943	0.5563	0.4812	-0.0384	0.1991	0.3143	0.1055	0.3083	32.1803	49.2637	-31.4261
14	0.3174	-0.8479	0.0826	2.1841	0.2301	1.3485	0.1337	0.2953	0.0157	-0.4428	-0.155	0.3456	-0.266	-0.4955	-0.0154	0.2249	0.03	0.0118	0.2601	0.0545	0.1713	9.2583	44.119	-11.4158
15	0.2061	-0.1333	-0.4814	2.0414	-0.5289	2.1967	0.1772	-0.5017	0.362	-0.1013	0.0155	-1.441	-0.4643	0.3873	0.0593	0.2901	-0.0323	0.0825	0.3413	0.0837	0.4565	26.1931	45.6213	-11.6025
16	0.7545	0.4824	0.4583	1.7045	0.3975	0.8573	0.0254	0.1129	0.0117	-0.2691	-0.0041	0.0877	-0.1834	0.0613	-0.0394	0.2079	0.0341	0.0206	0.2075	0.0415	0.1507	13.4949	37.4605	-9.0808
17	0.0128	-0.005	0.2523	1.0276	1.0794	6.8418	-0.0954	-0.0568	-0.0497	-0.197	-0.435	0.7271	0.1151	-1.8941	0.1704	0.2076	0.0675	-0.0872	0.36	-0.0021	0.3649	0.2787	33.7709	-5.4933
18	1.5509	-0.1091	1.6035	0.9844	1.1647	3.3047	0.0177	0.162	-0.1698	-0.1217	-0.5085	0.7224	0.3019	-0.6066	0.1724	0.3131	0.0952	-0.0731	0.4114	0.003	0.3336	3.202	33.36	-19.8282
19	0.8612	0.8566	0.0105	1.7662	0.4166	1.2029	0.103	0.1433	0.216	0.1483	0.0319	0.5616	0.0074	-0.7778	-0.0718	0.1676	-0.0005	-0.0379	0.3651	-0.0075	0.2604	1.538	18.4772	-11.484
20	0.6624	0.6723	-0.6519	2.1337	0.3277	1.3078	-0.1939	-0.1451	-0.3642	-0.3016	0.3713	0.5937	0.3406	-0.9712	0.0485	0.206	-0.1125	-0.0975	0.4411	-0.0417	0.3217	1.3452	9.0693	-13.1269
21	0.291	0.0398	0.6624	2.1705	0.6657	1.6342	0.2138	-0.3198	0.2537	0.8582	0.1877	0.0779	-0.2647	-0.0316	-0.021	0.4449	-0.087	0.0473	0.3411	-0.0446	0.2351	12.0516	37.3473	27.5487
22	0.6109	0.0488	0.9791	1.8628	0.3979	2.4781	0.1164	-0.0205	0.1877	0.1618	-0.1094	0.1849	-0.1378	-0.0169	-0.0337	0.1606	-0.0147	0.0684	0.1646	-0.0035	0.1727	12.5503	40.6253	16.4183
23	0.9934	0.3082	1.0957	1.0644	0.3766	2.1381	0.0935	0.76	-0.2297	-0.5711	-0.2086	0.036	-0.0783	0.3655	0.0603	0.2995	-0.0612	0.0232	0.2551	0.0212	0.2764	22.892	45.5632	8.2554
24	0.8652	0.0915	0.5152	0.6343	0.9298	1.4303	0.1497	-0.1267	0.0959	0.5633	-0.1451	0.0722	-0.4905	0.05	0.0056	0.3486	-0.1054	0.0129	0.2066	0.0159	0.1346	17.5768	44.8073	24.7972
25	2.2241	-0.2556	-0.4568	3.8302	-0.962	2.8613	-0.2844	0.0425	0.7371	0.6521	-0.2307	-0.541	-0.9754	1.1764	0.4098	0.3774	-0.2738	-0.0519	0.3613	0.0985	0.3363	24.9485	51.4805	22.2189
26	1.47	1.1068	-0.0158	1.3621	-0.9296	2.297	0.6847	-0.151	0.5117	0.3662	-0.245	0.4931	-0.7171	0.4109	-0.2068	0.5077	-0.1009	0.0075	0.4429	-0.038	0.3944	25.1507	45.1865	33.4845
27	0.337	0.1878	-0.4296	1.4597	-0.5659	0.6387	0.0493	0.0247	-0.082	0.1201	-0.0324	-0.3317	0.1224	0.0935	0.0911	0.152	0.0144	-0.0267	0.1748	0.0103	0.2454	22.5434	29.7418	17.5769
28	0.1593	0.39	-0.0371	1.1964	-0.3591	0.308	-0.1042	0.6056	0.1437	-0.3662	0.2458	-0.8602	0.1743	0.5984	0.1655	0.2681	-0.0292	0.0569	0.402	0.1567	0.6995	29.0441	19.5945	15.1054
29	0.7466	-0.0462	0.1532	1.2794	-0.5349	0.2445	-0.0547	0.1252	-0.4391	-0.0392	0.0074	-1.032	-0.0213	-0.44	0.2144	1.1265	0.2881	0.3902	0.56	0.6534	1.6329	40.1219	9.7757	31.0457
30	0.1038	-0.0424	-0.1085	0.55	0.925	1.7262	0.6581	0.0002	-0.9094	-0.2968	0.1698	-1.3436	-0.4914	-0.1376	0.4772	0.8643	0.0456	-0.2544	0.5735	-0.0651	0.936	35.7386	7.2842	29.0285
31	1.9422	-0.1635	0.707	0.8147	0.2298	1.4118	0.3503	-0.4044	-0.7358	0.6649	0.1663	0.0313	0.8077	-0.0407	-0.2442	0.4351	0.0102	-0.0695	0.2615	0.0238	0.2574	18.4674	10.1549	19.3238
32	-0.0016	-0.0099	-0.0609	0.0665	0.4179	3.0155	0.2592	-0.2197	0.3707	-0.3547	0.2785	0.31	0.3513	-0.9547	-0.3386	0.2889	-0.0758	0.0011	0.3312	0.0571	0.4325	5.594	10.778	9.729
33	0.2355	-0.6943	0.1531	1.9807	-0.362	1.8701	0.1873	0.1766	-0.4748	0.0592	-0.1997	-0.8287	0.546	0.7189	-0.0273	0.278	0.0261	-0.0758	0.3545	0.1363	0.3983	23.9747	8.5769	11.9154
34	0.2592	0.3983	0.3223	2.715	-0.6022	2.1536	0.0125	0.2109	-0.6985	-0.0486	0.3073	-0.1232	0.9674	0.3156	-0.0845	0.3359	0.0787	-0.0509	0.1926	0.0199	0.3115	19.6412	5.8581	4.7682
35	0.8066	0.6811	0.0074	1.4796	0.0095	1.3849	0.0768	-0.0031	0.2175	0.2973	-0.1332	0.1049	0.034	0.2117	-0.0798	0.2133	-0.025	-0.0012	0.1683	0.0048	0.2126	15.4666	17.8895	13.6278
36	0.453	0.4843	-0.1399	1.5429	0.1451	1.5648	0.121	-0.0537	-0.3352	0.1013	0.0053	0.101	-0.0397	-0.0186	-0.1002	0.196	0.0001	0.0562	0.2177	0.0599	0.2327	12.0674	26.3332	14.1277
37	2.21	-1.0109	-2.0435	2.3237	0.7156	2.2006	0.0178	0.1933	-0.1039	0.341	-0.3793	0.8331	0.5577	-1.0531	-0.3783	0.1842	-0.1336	0.0828	0.3132	0.0002	0.2442	1.3933	18.125	10.5546
38	1.1258	0.6544	-0.55	2.0026	-0.1624	1.6515	0.1396	-0.0387	-0.1826	0.0967	-0.2322	0.3578	0.2864	-0.2188	0.0701	0.2558	-0.0378	0.0755	0.2701	0.0053	0.293	3.9849	26.384	16.9646
39	0.8761	0.6526	-0.2251	1.8114	0.2161	0.9029	0.2746	-0.1572	0.1995	0.0501	-0.2582	0.7593	-0.2469	-0.2303	-0.044	0.1969	0.0202	0.1203	0.2396	-0.0124	0.3508	0.502	39.0919	14.7308
40	0.1266	0.1242	0.0526	1.8175	0.7544	0.6711	0.2572	0.0389	0.4143	0.2313	0.0213	1.5074	-0.1092	-0.7662	-0.0099	0.2616	-0.0006	0.1708	0.3716	-0.0348	0.4939	-0.3065	42.6128	16.757
41	0.142	0.1904	0.5983	0.2436	0.7631	2.5268	0.1095	-0.3891	0.0298	0.7159	-0.313	0.3156	-0.1705	-0.1376	0.096	0.4063	-0.013	0.0575	0.2689	-0.0537	0.3925	-10.7805	92.7445	23.8476
42	0.1076	0.1069	0.4081	0.2354	0.6253	2.1382	0.0702	-0.1979	-0.0405	0.3177	-0.1322	0.4156	-0.6052	-0.003	0.1406	0.2956	0.0229	0.0295	0.1727	-0.0387	0.382	-11.9306	99.1231	15.5261
43	0.0094	0.0915	0.1004	0.3542	0.4029	0.8513	-0.079	0.0344	0.1236	0.1171	-0.0063	0.2731	-0.0327	-0.0835	0.0287	0.2191	0.0105	0.048	0.1727	-0.0418	0.2753	-10.2711	91.9866	11.6022
44	1.1271	0.1377	1.1081	0.9237	0.3971	2.9057	-0.0622	0.4407	0.0421	-0.6649	0.1053	0.0203	-0.4193	1.1855	-0.0371	0.263	-0.0524	0.0183	0.3782	-0.0228	0.2259	4.4532	97.2586	9.3092
45	1.6353	0.1083	1.0581	1.5146	1.3708	1.9862	-0.0891	-0.1886	0.421	-0.002	-0.2257	0.0309	-0.27	0.2793	0.2247	0.3306	-0.0556	0.0145	0.2471	-0.027	0.2336	-1.4455	101.6805	20.7098
46	0.0917	0.1578	-0.1265	0.7006	-0.6269	0.6656	0.413	-0.6079	0.0752	1.1182	-0.754	0.7524	-0.3324	0.2511	0.0177	0.7422	-0.1475	0.1656	0.417	-0.1421	0.3388	-4.8803	98.7088	34.9493
47	0.9304	0.2572	0.2657	2.4261	-1.0706	0.6324	0.3999	0.0059	0.5351	0.5804	-0.5511	-0.7801	-0.2312	0.6082	0.1511	0.4378	-0.0482	0.0296	0.6149	-0.0835	0.3275	6.0912	97.4512	29.1543
48	0.9428	0.7864	0.1424	1.0863	0.3951	0.8302	0.0687	0.0519	-0.0266	0.1306	-0.0703	0.1403	0.0839	0.3449	0.0229	0.182	0.0194	0.0265	0.209	-0.0056	0.1792	0.0236	84.3168	16.2839
49	1.0038	1.1554	0.1002	1.5992	0.5121	0.5831	-0.1592	0.0116	-0.4446	-0.2623	0.5349	-0.4708	-0.4872	0.8447	-0.0347	0.3649	0.0643	0.1155	0.2963	-0.0074	0.5522	1.8445	73.8459	5.7936
50	0.6868	0.8508	0.2459	1.1189	0.4452	0.4654	0.6716	-0.2378	-0.0705	0.5308	0.0493	-1.1757	0.2714	0.2829	-0.0426	0.3943	-0.0001	-0.0752	0.3926	0.1205	0.6097	5.1295	72.9918	18.6513
51	3.0594	-0.7515	0.8689	3.1691	-2.3732	1.8474	0.0486	0.0568	0.2527	-1.5561	-0.5503	0.0859	-1.6922	-0.5519	0.322	1.7616	0.381	-0.5875	0.5022	-0.2038	0.4423	9.6072	69.446	33.0849
52	0.4177	-0.1014	0.2539	0.6695	0.2276	0.3925	0.0183	0.3287	-0.0703	-0.4849	-0.0451	-0.4945	0.0925	1.1551	0.0061	0.6902	0.0355	-0.2284	0.615	-0.0197	0.6329	21.1815	60.6103	36.4504
53	0.4648	0.1806	0.4309	0.4932	-0.1479	0.9157	-0.0879	0.2251	-0.0452	-0.143	-0.0786	-0.0887	0.778	0.1002	-0.0214	0.7558	0.1258	-0.3197	0.3333	-0.0616	0.3654	10.0633	58.7801	30.8834
54	0.8932	0.116	-0.0029	3.363	0.2679	1.3249	0.25	-0.2501	0.0125	0.4512	-0.2345	0.0107	0.7816	-0.3731	0.1768	0.2788	-0.0077	0.0124	0.207	0.0174	0.1938	-8.2077	64.9719	14.538
55	1.3701	0.2905	0.1556	1.7202	0.8206	2.0055	-0.1995	-0.0012	-0.2128	-0.0694	0.0445	-0.0831	0.5096	0.0641	0.1022	0.2786	0.0637	0.0584	0.1475	0.0599	0.2197	-3.1207	61.9583	4.7393
56	1.3883	-0.1381	-0.966	1.5785	0.7907	0.9202	-0.0785	-0.224	0.113	0.2585	0.0853	0.1469	0.1022	0.1294	0.0147	0.2168	0.0129	0.0302	0.2086	-0.0036	0.2196	-7.8213	76.3706	14.2945
57	0.068	-0.1886	-0.112	1.1927	0.1656	0.3856	0.0106	-0.0765	-0.0686	0.0848	-0.17	0.3525	-0.1784	-0.2938	0.1452	0.2133	-0.0272	0.0521	0.2716	-0.0231	0.3188	-18.8516	74.6554	6.9975
58	0.2197	-0.2167	0.5026	1.0365	0.2363	2.1856	0.1788	-0.0668	-0.0301	-0.0356	-0.0515	0.6657	0.2325	-0.5634	0.0266	0.2218	-0.0198	0.0729	0.2841	-0.04	0.4374	-19.6487	84.7973	12.3937
59	1.7495	-0.5102	0.4628	1.3728	1.0521	1.2746	0.152	0.3604	0.5796	0.1657	-0.24	0.6286	-0.5446	-0.3097	0.1601	0.338	0.125	-0.0001	0.2537	-0.0262	0.5249	-18.8124	101.0102	5.4093
60	0.6762	-0.5278	0.6036	2.0124	0.5318	1.1708	0.0841	-0.1979	0.3704	0.0282	0.0766	0.8016	-0.1715	-0.6462	0.156	0.2661	0.0639	0.024	0.4254	-0.1307	0.5084	-21.2865	98.0616	12.2252
61	0.8257	0.1703	-0.827	1.6797	0.0394	0.8377	0.2215	0.3504	0.1253	-0.7753	-0.143	0.5454	0.1882	-0.6396	0.0529	0.3954	-0.009	-0.117	0.3631	0.0254	0.2492	-6.8456	70.3107	-28.2521
62	0.8191	0.046	-0.8547	1.2081	0.542	1.1573	-0.0458	0.2268	-0.193	-0.2065	-0.1458	0.5504	0.4075	-0.3903	0.1623	0.282	-0.0277	-0.0778	0.2203	-0.0399	0.2368	-9.7331	64.1916	-20.1775
63	0.8796	0.2193	-0.9322	1.6795	0.1723	1.0471	-0.0353	-0.0923	-0.013	0.1173	-0.0206	0.0113	0.0135	0.1078	0.0394	0.2092	-0.0268	-0.0792	0.1911	-0.0011	0.182	-3.3362	69.8188	-14.6855
64	0.3693	-0.6651	-0.6598	2.4579	0.8409	1.577	-0.3325	-0.1202	-0.2895	0.367	0.0802	-0.1305	0.7628	0.413	0.1493	0.3324	0.0676	0.0353	0.1935	0.006	0.2696	-1.1937	55.9236	-10.1754
65	0.6832	-0.3915	-0.4244	1.0497	1.2837	1.5386	0.016	0.1729	0.0127	-0.5483	0.0999	0.0889	0.0692	-0.0874	0.0058	0.4048	-0.0276	-0.0665	0.275	0.0206	0.1442	-0.7708	65.794	-28.6015
66	1.9285	0.0357	0.0559	0.9953	0.0914	0.6348	0.0699	0.3209	-0.499	-0.5177	0.092	-0.0033	0.7068	0.1703	-0.0801	0.44	0.0352	-0.0227	0.3329	-0.0457	0.2713	4.1401	58.8477	-27.6046
67	1.4527	0.099	-0.3741	1.0578	-0.1272	0.3259	-0.2063	0.0521	-0.3553	-0.2009	0.252	-0.3177	0.1865	0.4722	-0.02	0.4559	-0.0327	0.0107	0.3817	-0.0018	0.2843	8.8703	66.96	-30.5379
68	1.2374	-0.2566	-0.1665	0.417	0.0637	1.0269	-0.1052	-0.1271	0.259	0.0133	0.137	-0.0924	-0.1533	0.1759	0.0117	0.2121	-0.0022	-0.0691	0.179	0.0083	0.2625	1.045	80.2399	-14.9984
69	0.9544	2.1565	0.6776	6.0982	1.0873	0.692	-0.2719	-0.3865	-0.3261	-0.3253	0.5232	-1.9072	-0.1561	0.2369	0.1243	0.4685	-0.0235	-0.1684	0.3366	0.0397	0.8108	8.003	90.6234	-11.0179
70	7.3103	3.0422	-3.4528	2.5667	-1.9521	2.0061	-1.362	0.0741	-0.8338	-0.2021	0.5784	-0.2402	0.2389	-0.1238	-0.0498	0.7036	-0.0817	-0.1753	0.4852	-0.0743	0.4663	12.5472	91.3688	-23.9802
71	1.0837	-0.5263	-0.083	0.5705	0.1875	0.3609	0.3476	-0.2276	0.7368	-0.1286	-0.5258	-0.517	0.379	0.1577	-0.2192	1.2975	-0.1515	0.4546	1.1644	-0.0228	1.8208	19.773	101.6936	-30.6503
72	2.0372	-0.2213	-0.8482	1.1893	1.0942	1.9764	0.3138	0.3507	0.6779	-0.6213	0.0526	0.3669	-0.7706	-0.273	-0.1938	0.3843	-0.022	-0.0262	0.1888	0.0284	0.2694	-1.7457	98.4117	-19.338
73	0.7214	0.0034	-0.3472	1.8613	0.2954	1.0256	0.0498	0.4816	0.0112	0.0398	-0.1367	-0.3743	-0.2319	0.149	0.0989	0.1858	-0.0229	-0.0484	0.2705	0.0746	0.4346	1.5753	100.594	-11.3251
74	0.786	1.0072	-0.0237	1.692	0.8881	2.3937	0.0632	-0.1017	0.6053	0.2051	0.1951	-0.1813	-0.4597	0.2502	-0.0071	0.2034	-0.037	-0.0112	0.197	0.0257	0.2884	-2.8254	103.0442	-4.5663
75	0.9771	0.2542	0.7957	2.3292	0.7889	1.8838	-0.046	0.1846	0.0125	-0.3505	-0.0237	0.3518	-0.0102	0.0609	0.0228	0.2553	0.0228	-0.0628	0.1974	0.0282	0.1935	-4.6792	90.563	-14.9254
76	0.6168	0.4172	0.2465	1.9431	1.0142	1.8808	-0.1284	0.0801	0.245	-0.1311	-0.0013	0.109	0.025	0.0236	0.0414	0.2286	0.0095	-0.0924	0.2275	0.0175	0.2691	-8.4264	82.7675	-14.3049
77	0.4326	0.6052	0.7541	1.9746	0.8599	1.3353	-0.195	-0.4087	0.1328	-0.0088	-0.331	0.9499	-0.5431	-0.6054	0.2059	0.217	0.1015	-0.201	0.2694	-0.0328	0.4562	-17.993	89.9402	-14.5257
78	1.1807	-0.1172	0.7675	2.5536	0.6993	1.3331	0.0689	0.0281	0.1849	-0.1506	-0.1758	0.8069	-0.186	-0.4697	0.1104	0.2618	0.0248	-0.1592	0.2487	-0.0099	0.3442	-17.1888	78.2466	-18.2402
79	1.6574	0.9776	-0.0292	4.5673	0.7734	0.1567	-0.126	0.0326	-0.6848	0.451	0.2326	1.3175	0.7362	-0.276	-0.2221	0.4141	-0.0876	0.0034	0.1763	0.0109	0.5272	-16.3559	59.1849	-9.9996
80	2.6025	0.2253	-0.9553	0.357	1.0423	4.1115	-0.0837	0.5541	-0.282	-0.2251	-0.2904	0.8018	0.9683	-0.3616	-0.1182	0.2224	-0.1641	-0.1526	0.4246	-0.0703	0.412	-21.0075	67.293	-20.2694

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 1:17)
2	X-RAY DIFFRACTION	2	(chain A and resid 18:25)
3	X-RAY DIFFRACTION	3	(chain A and resid 26:52)
4	X-RAY DIFFRACTION	4	(chain A and resid 53:60)
5	X-RAY DIFFRACTION	5	(chain A and resid 61:82)
6	X-RAY DIFFRACTION	6	(chain A and resid 83:91)
7	X-RAY DIFFRACTION	7	(chain A and resid 92:97)
8	X-RAY DIFFRACTION	8	(chain A and resid 98:113)
9	X-RAY DIFFRACTION	9	(chain A and resid 114:127)
10	X-RAY DIFFRACTION	10	(chain A and resid 128:150)
11	X-RAY DIFFRACTION	11	(chain A and resid 151:164)
12	X-RAY DIFFRACTION	12	(chain A and resid 165:177)
13	X-RAY DIFFRACTION	13	(chain A and resid 178:744)
14	X-RAY DIFFRACTION	14	(chain A and resid 745:767)
15	X-RAY DIFFRACTION	15	(chain A and resid 768:778)
16	X-RAY DIFFRACTION	16	(chain A and resid 779:827)
17	X-RAY DIFFRACTION	17	(chain A and resid 828:840)
18	X-RAY DIFFRACTION	18	(chain A and resid 841:848)
19	X-RAY DIFFRACTION	19	(chain A and resid 849:873)
20	X-RAY DIFFRACTION	20	(chain A and resid 874:882)
21	X-RAY DIFFRACTION	21	(chain B and resid 1:6)
22	X-RAY DIFFRACTION	22	(chain B and resid 7:53)
23	X-RAY DIFFRACTION	23	(chain B and resid 54:62)
24	X-RAY DIFFRACTION	24	(chain B and resid 63:86)
25	X-RAY DIFFRACTION	25	(chain B and resid 87:102)
26	X-RAY DIFFRACTION	26	(chain B and resid 103:121)
27	X-RAY DIFFRACTION	27	(chain B and resid 122:147)
28	X-RAY DIFFRACTION	28	(chain B and resid 148:160)
29	X-RAY DIFFRACTION	29	(chain B and resid 161:731)
30	X-RAY DIFFRACTION	30	(chain B and resid 732:739)
31	X-RAY DIFFRACTION	31	(chain B and resid 740:757)
32	X-RAY DIFFRACTION	32	(chain B and resid 758:762)
33	X-RAY DIFFRACTION	33	(chain B and resid 763:776)
34	X-RAY DIFFRACTION	34	(chain B and resid 777:791)
35	X-RAY DIFFRACTION	35	(chain B and resid 792:814)
36	X-RAY DIFFRACTION	36	(chain B and resid 815:828)
37	X-RAY DIFFRACTION	37	(chain B and resid 829:842)
38	X-RAY DIFFRACTION	38	(chain B and resid 843:861)
39	X-RAY DIFFRACTION	39	(chain B and resid 862:874)
40	X-RAY DIFFRACTION	40	(chain B and resid 875:882)
41	X-RAY DIFFRACTION	41	(chain C and resid 1:7)
42	X-RAY DIFFRACTION	42	(chain C and resid 8:23)
43	X-RAY DIFFRACTION	43	(chain C and resid 24:48)
44	X-RAY DIFFRACTION	44	(chain C and resid 49:62)
45	X-RAY DIFFRACTION	45	(chain C and resid 63:98)
46	X-RAY DIFFRACTION	46	(chain C and resid 99:108)
47	X-RAY DIFFRACTION	47	(chain C and resid 109:122)
48	X-RAY DIFFRACTION	48	(chain C and resid 123:143)
49	X-RAY DIFFRACTION	49	(chain C and resid 144:150)
50	X-RAY DIFFRACTION	50	(chain C and resid 151:164)
51	X-RAY DIFFRACTION	51	(chain C and resid 165:173)
52	X-RAY DIFFRACTION	52	(chain C and resid 174:727)
53	X-RAY DIFFRACTION	53	(chain C and resid 728:740)
54	X-RAY DIFFRACTION	54	(chain C and resid 741:760)
55	X-RAY DIFFRACTION	55	(chain C and resid 761:796)
56	X-RAY DIFFRACTION	56	(chain C and resid 797:824)
57	X-RAY DIFFRACTION	57	(chain C and resid 825:846)
58	X-RAY DIFFRACTION	58	(chain C and resid 847:867)
59	X-RAY DIFFRACTION	59	(chain C and resid 868:874)
60	X-RAY DIFFRACTION	60	(chain C and resid 875:882)
61	X-RAY DIFFRACTION	61	(chain D and resid 1:7)
62	X-RAY DIFFRACTION	62	(chain D and resid 8:23)
63	X-RAY DIFFRACTION	63	(chain D and resid 24:58)
64	X-RAY DIFFRACTION	64	(chain D and resid 59:67)
65	X-RAY DIFFRACTION	65	(chain D and resid 68:87)
66	X-RAY DIFFRACTION	66	(chain D and resid 88:107)
67	X-RAY DIFFRACTION	67	(chain D and resid 108:127)
68	X-RAY DIFFRACTION	68	(chain D and resid 128:146)
69	X-RAY DIFFRACTION	69	(chain D and resid 147:156)
70	X-RAY DIFFRACTION	70	(chain D and resid 157:728)
71	X-RAY DIFFRACTION	71	(chain D and resid 729:736)
72	X-RAY DIFFRACTION	72	(chain D and resid 737:760)
73	X-RAY DIFFRACTION	73	(chain D and resid 761:777)
74	X-RAY DIFFRACTION	74	(chain D and resid 778:792)
75	X-RAY DIFFRACTION	75	(chain D and resid 793:814)
76	X-RAY DIFFRACTION	76	(chain D and resid 815:829)
77	X-RAY DIFFRACTION	77	(chain D and resid 830:845)
78	X-RAY DIFFRACTION	78	(chain D and resid 846:870)
79	X-RAY DIFFRACTION	79	(chain D and resid 871:876)
80	X-RAY DIFFRACTION	80	(chain D and resid 877:882)

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