PDB-8vhp: Crystal structure of E. coli class Ia ribonucleotide reductase al...

ID or keywords:

Entry

Database: PDB / ID: 8vhp

Title

Crystal structure of E. coli class Ia ribonucleotide reductase alpha subunit W28A variant bound to CDP and two molecules of ATP

Components

Ribonucleoside-diphosphate reductase 1 subunit alpha

Keywords

OXIDOREDUCTASE / Ribonucleotide reductase / allosteric regulation / nucleotide binding / subunit interaction

Function / homology

Function and homology information

ribonucleoside diphosphate metabolic process / 2'-deoxyribonucleotide biosynthetic process / nucleobase-containing small molecule interconversion / ribonucleoside-diphosphate reductase complex / ribonucleoside-diphosphate reductase / ribonucleoside-diphosphate reductase activity, thioredoxin disulfide as acceptor / deoxyribonucleotide biosynthetic process / protein folding chaperone / ATP binding / identical protein binding / cytosol
Similarity search - Function

Biological species

Escherichia coli K-12 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.608 Å

Authors

Funk, M.A. / Zimanyi, C.M. / Drennan, C.L.

Funding support

United States, 4items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	R35GM126982	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	T32GM08334	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	P30-ES002109	United States
National Science Foundation (NSF, United States)	0645960	United States

Citation

Journal: Biochemistry / Year: 2024
Title: How ATP and dATP Act as Molecular Switches to Regulate Enzymatic Activity in the Prototypical Bacterial Class Ia Ribonucleotide Reductase.
Authors: Funk, M.A. / Zimanyi, C.M. / Andree, G.A. / Hamilos, A.E. / Drennan, C.L.

History

Deposition	Jan 2, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 4, 2024	Provider: repository / Type: Initial release
Revision 1.1	Oct 9, 2024	Group: Database references / Structure summary / Category: citation / pdbx_entry_details Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8vhp.cif.gz	2.2 MB	Display	PDBx/mmCIF format
PDB format	pdb8vhp.ent.gz	1.9 MB	Display	PDB format
PDBx/mmJSON format	8vhp.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/vh/8vhp ftp://data.pdbj.org/pub/pdb/validation_reports/vh/8vhp	HTTPS FTP

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Related structure data

Related structure data	8vhnC 8vhoC 8vhqC 8vhrC 8vhuC 5cnsS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	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	#238 - Oct 2019 Ribonucleotide Reductase similarity (14)

Deposited unit

A: Ribonucleoside-diphosphate reductase 1 subunit alpha

B: Ribonucleoside-diphosphate reductase 1 subunit alpha

C: Ribonucleoside-diphosphate reductase 1 subunit alpha

D: Ribonucleoside-diphosphate reductase 1 subunit alpha

E: Ribonucleoside-diphosphate reductase 1 subunit alpha

F: Ribonucleoside-diphosphate reductase 1 subunit alpha

G: Ribonucleoside-diphosphate reductase 1 subunit alpha

H: Ribonucleoside-diphosphate reductase 1 subunit alpha

hetero molecules

721 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Ribonucleoside-diphosphate reductase 1 subunit alpha

B: Ribonucleoside-diphosphate reductase 1 subunit alpha

hetero molecules

defined by author&software
Evidence: gel filtration
180 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Ribonucleoside-diphosphate reductase 1 subunit alpha

D: Ribonucleoside-diphosphate reductase 1 subunit alpha

hetero molecules

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

3

E: Ribonucleoside-diphosphate reductase 1 subunit alpha

F: Ribonucleoside-diphosphate reductase 1 subunit alpha

hetero molecules

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

4

G: Ribonucleoside-diphosphate reductase 1 subunit alpha

H: Ribonucleoside-diphosphate reductase 1 subunit alpha

hetero molecules

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

Unit cell

Length a, b, c (Å)	288.719, 316.613, 158.940
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	20
Space group name H-M	C222₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain A
2	1	chain B
3	1	chain C
4	1	chain D
5	1	chain E
6	1	chain F
7	1	chain G
8	1	chain H

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / End auth comp-ID: ASP / End label comp-ID: ASP

Dom-ID	Beg auth comp-ID	Beg label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	GLN	GLN	chain A	A	A	3 - 736	22 - 755
2	ASN	ASN	chain B	B	B	4 - 736	23 - 755
3	ASN	ASN	chain C	C	C	4 - 736	23 - 755
4	ASN	ASN	chain D	D	D	4 - 736	23 - 755
5	ASN	ASN	chain E	E	E	4 - 736	23 - 755
6	GLN	GLN	chain F	F	F	3 - 736	22 - 755
7	ASN	ASN	chain G	G	G	4 - 736	23 - 755
8	ASN	ASN	chain H	H	H	2 - 736	21 - 755

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Ribonucleoside-diphosphate reductase 1 subunit alpha / Protein B1 / Ribonucleoside-diphosphate reductase 1 R1 subunit / Ribonucleotide reductase 1 Mass: 87682.008 Da / Num. of mol.: 8 / Mutation: W28A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli K-12 (bacteria) / Strain: K-12 / Gene: nrdA, dnaF, b2234, JW2228 / Production host: Escherichia coli (E. coli) References: UniProt: P00452, ribonucleoside-diphosphate reductase

#1: Protein

Ribonucleoside-diphosphate reductase 1 subunit alpha / Protein B1 / Ribonucleoside-diphosphate reductase 1 R1 subunit / Ribonucleotide reductase 1

Mass: 87682.008 Da / Num. of mol.: 8 / Mutation: W28A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Escherichia coli K-12 (bacteria) / Strain: K-12 / Gene: nrdA, dnaF, b2234, JW2228 / Production host:

Escherichia coli (E. coli)
References: UniProt: P00452, ribonucleoside-diphosphate reductase

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Non-polymers , 5 types, 1310 molecules

#2: Chemical	... ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 40 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	... ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE Mass: 507.181 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₃P₃ / Feature type: SUBJECT OF INVESTIGATION / Comment: ATP, energy-carrying molecule*YM
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Mg
#5: Chemical	ChemComp-CDP / CYTIDINE-5'-DIPHOSPHATE Mass: 403.176 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₉H₁₅N₃O₁₁P₂ / Feature type: SUBJECT OF INVESTIGATION
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1222 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y
Has protein modification	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.74 Å³/Da / Density % sol: 55.15 %
Crystal grow	Temperature: 291.15 K / Method: vapor diffusion, hanging drop Details: 1.9 M ammonium sulfate, 4% (w/vol) PEG MME 500, 0.1 M bis-Tris pH 6.5

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 24-ID-C / Wavelength: 0.979183 Å

Detector

Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Aug 2, 2013

Radiation

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

Radiation wavelength

Wavelength: 0.979183 Å / Relative weight: 1

Reflection

Resolution: 2.6→50 Å / Num. obs: 218946 / % possible obs: 99.8 % / Redundancy: 7.2 % / B_iso Wilson estimate: 54.92 Å² / R_merge(I) obs: 0.128 / R_pim(I) all: 0.056 / R_rim(I) all: 0.132 / Χ²: 0.931 / Net I/σ(I): 5.2 / Num. measured all: 1584464

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	Num. unique obs	CC_1/2	R_pim(I) all	Χ²	% possible all	R_merge(I) obs	R_rim(I) all
2.6-2.64	6.4	10841	0.535	0.584	0.711	99.9
2.64-2.69	6.8	10878	0.596	0.506	0.732	99.9
2.69-2.74	7.1	10897	0.67	0.44	0.715	99.9
2.74-2.8	7.3	10869	0.749	0.382	0.723	100	0.974
2.8-2.86	7.4	10838	0.821	0.316	0.733	99.9	0.812	0.872
2.86-2.93	7.3	10934	0.849	0.276	0.736	99.9	0.703	0.756
2.93-3	7.1	10853	0.863	0.249	0.744	99.9	0.626	0.675
3-3.08	6.6	10861	0.895	0.213	0.77	99.5	0.513	0.557
3.08-3.17	7.6	10913	0.941	0.161	0.776	99.9	0.421	0.452
3.17-3.28	7.6	10925	0.963	0.124	0.801	99.9	0.325	0.348
3.28-3.39	7.5	10912	0.975	0.102	0.849	99.9	0.266	0.286
3.39-3.53	7.4	10931	0.983	0.078	0.94	100	0.202	0.217
3.53-3.69	7.2	10952	0.988	0.062	1.026	99.8	0.157	0.17
3.69-3.88	6.9	10915	0.992	0.049	1.113	99.7	0.121	0.131
3.88-4.13	7.7	10930	0.995	0.038	1.178	99.9	0.101	0.108
4.13-4.45	7.6	11006	0.996	0.034	1.255	99.8	0.088	0.094
4.45-4.89	7.2	10988	0.997	0.029	1.287	99.7	0.074	0.079
4.89-5.6	7.4	11020	0.997	0.027	1.168	99.7	0.07	0.075
5.6-7.05	7.4	11124	0.997	0.026	1.095	100	0.066	0.071
7.05-50	7.2	11359	0.999	0.015	1.16	99.3	0.038	0.041

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing
PHENIX	1.9_1692	refinement
PDB_EXTRACT	3.27	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5CNS

5cns

Resolution: 2.608→49.736 Å / SU ML: 0.31 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 22.12 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2095	2000	0.91 %
R_work	0.1889	216879	-
obs	0.1891	218879	99.53 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso max: 124.84 Å² / B_iso mean: 54.1067 Å² / B_iso min: 34.94 Å²

Refinement step

Cycle: final / Resolution: 2.608→49.736 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	46569	0	1160	1224	48953
B_iso mean	-	-	53.08	51.08	-
Num. residues	-	-	-	-	5853

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	48880
X-RAY DIFFRACTION	f_angle_d	0.762	66311
X-RAY DIFFRACTION	f_chiral_restr	0.032	7217
X-RAY DIFFRACTION	f_plane_restr	0.003	8752
X-RAY DIFFRACTION	f_dihedral_angle_d	11.756	18353

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	28597	X-RAY DIFFRACTION	4.564	TORSIONAL
1	2	B	28597	X-RAY DIFFRACTION	4.564	TORSIONAL
1	3	C	28597	X-RAY DIFFRACTION	4.564	TORSIONAL
1	4	D	28597	X-RAY DIFFRACTION	4.564	TORSIONAL
1	5	E	28597	X-RAY DIFFRACTION	4.564	TORSIONAL
1	6	F	28597	X-RAY DIFFRACTION	4.564	TORSIONAL
1	7	G	28597	X-RAY DIFFRACTION	4.564	TORSIONAL
1	8	H	28597	X-RAY DIFFRACTION	4.564	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	% reflection obs (%)
2.608-2.6728	0.3499	137	0.2862	14795	96
2.6728-2.745	0.3108	142	0.2684	15472	100
2.745-2.8258	0.2911	142	0.2588	15413	100
2.8258-2.917	0.2627	143	0.2456	15451	100
2.917-3.0212	0.2712	142	0.2457	15453	100
3.0212-3.1422	0.2623	143	0.2405	15447	100
3.1422-3.2851	0.2468	142	0.2222	15455	100
3.2851-3.4583	0.2306	144	0.2027	15542	100
3.4583-3.6749	0.1989	142	0.1872	15462	100
3.6749-3.9585	0.1789	144	0.1673	15534	100
3.9585-4.3567	0.1706	143	0.1556	15584	100
4.3567-4.9866	0.1844	144	0.1509	15589	100
4.9866-6.2806	0.201	144	0.1738	15705	100
6.2806-49.736	0.1723	148	0.1699	15977	99

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	0.423	-0.0617	-0.0607	0.5697	0.4712	0.9499	-0.025	-0.0849	0.0422	0.0817	0.0267	-0.0288	-0.02	0.0055	0	0.57	0.0385	-0.0166	0.5677	0.0103	0.5143	303.7902	113.0451	167.7123
2	0.8762	0.1151	-0.0188	1.1808	0.1932	0.7933	-0.0171	0.0445	-0.0215	-0.0505	0.0024	0.0602	-0.0407	-0.0458	-0	0.5637	0.0314	-0.0305	0.5611	0.038	0.4696	291.3184	107.2578	145.5972
3	0.9249	0.7141	-0.4366	1.6259	0.4107	0.8126	-0.0905	0.3492	-0.0926	-0.2455	0.0263	-0.038	0.1071	0.0775	0.0019	0.6963	-0.0287	0.0204	0.7745	-0.0845	0.6745	311.2245	45.5724	132.9419
4	0.3857	-0.0998	-0.0337	0.7894	0.3641	0.5779	-0.0441	0.129	-0.0297	-0.1875	0.0647	-0.1117	-0.0932	0.0358	-0	0.5814	-0.0068	0.0639	0.6151	-0.0169	0.5735	326.7769	73.692	141.448
5	0.7173	-0.0601	-0.2898	2.3559	-0.2151	1.5504	-0.1362	-0.1377	0.058	0.2619	0.1648	-0.0239	-0.0678	-0.069	-0.0001	0.6023	0.0793	0.0056	0.6078	-0.0144	0.5517	325.9117	84.584	175.8958
6	1.0198	-0.0706	-0.0142	0.9083	0.0597	1.443	-0.0319	0.0259	0.0259	-0.0341	0.1477	-0.2559	-0.0638	0.2456	-0	0.5028	0.0087	0.026	0.6099	-0.0758	0.6303	342.6518	73.9211	154.7299
7	0.6337	-0.1207	-0.0658	1.1818	0.6567	1.054	0.0035	-0.0791	-0.2518	0.2365	0.0135	0.1267	0.1908	-0.1058	-0	0.603	0.0775	-0.0062	0.6043	-0.0019	0.6431	328.5608	59.7997	163.4708
8	1.2645	-0.1336	-0.3625	1.0954	-0.7862	0.6823	-0.112	0.2277	0.2065	-0.2078	0.0029	0.3765	-0.2697	0.0737	0.0006	0.6599	0.0107	-0.0447	0.7741	0.0805	0.8132	259.343	103.6891	147.3505
9	0.6005	-0.1734	0.107	0.8944	-0.1948	0.492	0.0303	0.07	0.1017	-0.0404	0.0204	0.2372	0.033	-0.0509	0.0001	0.5221	0.0356	0.007	0.5947	-0.02	0.6666	250.8981	75.8981	163.6667
10	0.7338	-0.4067	0.7211	2.1426	0.0916	1.1334	-0.0002	-0.1391	0.005	0.3296	0.0873	-0.1631	0.1513	0.3737	-0	0.6942	0.0983	-0.0392	0.7193	-0.106	0.6367	270.4314	65.6653	192.3167
11	1.0401	0.2383	-0.1169	0.8393	-0.1382	1.2021	0.0598	-0.0459	0.0593	0.1813	0.0358	0.2097	0.0064	-0.0621	0	0.5623	0.0487	0.0674	0.5159	-0.0241	0.6966	244.8056	76.2649	183.8097
12	0.5869	-0.1587	-0.1697	1.1555	-0.2071	0.7942	0.0809	-0.0164	0.2882	0.237	0.0121	-0.0899	-0.2662	0.0815	0.0002	0.6274	0.0386	0.0617	0.5784	-0.0648	0.7065	260.0598	88.7554	182.1877
13	0.6777	-0.3399	0.387	0.6807	-0.4541	0.8365	-0.0765	-0.1119	-0.0633	0.1562	0.0372	0.0081	0.0255	0.0149	-0.0001	0.5657	0.0552	0.0134	0.5737	-0.0251	0.5297	284.2849	36.3921	173.8285
14	0.991	-0.1981	-0.0911	1.3742	-0.0511	0.8324	-0.0074	0.0911	-0.005	-0.0751	0.0144	0.0555	-0.0196	-0.0683	-0	0.4889	0.012	-0.0168	0.5398	-0.0578	0.4951	279.2193	41.2928	148.1398
15	0.0401	-0.0108	0.0075	0.0544	-0.0783	0.0914	0.2575	0.459	-0.168	0.5239	0.0429	-0.2337	0.0981	0.2397	-0.0001	0.6721	0.0805	-0.1159	0.6635	-0.0391	0.684	302.7749	36.3054	166.3251
16	0.2459	0.1865	-0.1334	0.1405	-0.0439	0.1065	0.0648	0.3004	-0.2039	-0.1665	-0.6873	-0.5664	0.6449	0.6873	-0.0001	0.7283	0.0717	-0.0028	0.7919	-0.0544	0.8389	306.4704	38.1594	154.1306
17	0.1502	-0.1391	0.0751	0.1152	-0.0065	0.1363	0.0335	0.3755	0.1618	-0.1609	0.0903	-0.0919	-0.2232	0.0255	-0.0001	0.5554	0.0476	0.005	0.5253	-0.0543	0.5194	288.4703	38.7887	145.3059
18	0.0504	0.0374	0.0032	0.0492	-0.0889	0.214	-0.4318	0.2924	-0.0026	-0.4612	-0.1103	-0.6059	-0.1602	0.6043	-0.0067	0.6118	-0.0296	-0.0469	0.5952	-0.0736	0.9059	302.8321	56.4513	148.2487
19	0.0414	0.0155	0.0094	0.0313	-0.0514	0.0522	0.1	0.2968	-0.1292	-0.4207	0.2369	-0.3706	-0.0915	-0.0328	-0.0001	0.5711	0.0091	-0.0163	0.6159	0.0061	0.5944	292.4044	52.6582	139.5132
20	0.1505	0.1092	0.0272	0.0922	0.0137	0.0011	0.0955	0.176	0.2999	0.2924	0.1378	0.031	0.1337	0.1756	0.0001	0.4999	-0.0312	0.0394	0.5565	0.0142	0.4578	286.8417	45.8059	147.2806
21	0.0469	0.0121	-0.0163	0.0242	-0.0114	0.0241	0.1615	-0.2428	0.0902	0.4047	0.0561	-0.0642	-0.3077	0.3765	0	0.6943	0.0051	0.0199	0.6791	-0.0408	0.72	299.2346	53.3638	155.3627
22	1.1035	0.6536	-0.2009	0.7587	0.3044	0.7387	-0.0068	-0.266	-0.071	0.2579	0.0587	0.4206	-0.101	-0.1591	-0.0005	0.7612	-0.0152	0.1091	0.6976	-0.0086	0.7853	336.0124	21.7579	225.7503
23	1.253	-0.2561	-0.0605	0.9569	0.0754	0.272	0.0284	-0.1861	0.1473	0.0579	-0.0203	-0.012	-0.041	0.0647	-0	0.65	-0.0399	0.0369	0.5724	-0.037	0.5297	364.7391	36.8207	218.3635
24	2.548	-0.7038	0.0617	0.4849	-0.3498	1.0988	0.2859	0.4507	0.1984	-0.4105	-0.2302	-0.1931	0.1339	0.1162	-0.0001	0.8797	0.0453	0.1585	0.6696	0.0467	0.6362	374.7458	40.7754	188.0776
25	1.1682	-0.3289	0.0579	1.4863	-0.1968	0.9162	0.1152	0.0871	0.4155	-0.063	-0.068	-0.187	-0.1422	0.1181	-0	0.6693	-0.0586	0.1144	0.548	-0.0307	0.6792	364.2866	55.6572	208.2994
26	0.3677	-0.205	-0.0399	0.6299	-0.0835	0.1153	0.0783	-0.0039	0.0479	-0.1154	-0.0474	0.2165	-0.0142	-0.0735	0	0.6785	0.0006	0.0459	0.5902	0.007	0.686	350.4488	40.4986	208.6156
27	0.9566	-0.7771	-0.326	1.0495	-0.3045	0.9282	0.249	0.4801	0.1553	-0.4355	-0.1565	0.311	-0.0032	-0.224	0	0.7919	0.028	0.0318	0.677	-0.0282	0.5976	353.9212	42.6019	191.388
28	0.4955	-0.1928	-0.0799	0.3921	0.2788	0.5087	0.0602	0.1416	0.0441	-0.2048	0.0232	-0.1009	-0.1079	0.0605	0	0.7708	-0.0587	0.0724	0.6206	-0.036	0.6011	403.4596	13.9342	190.7001
29	1.4833	0.216	-0.3576	1.2555	-0.0084	0.6018	0.0531	-0.1611	-0.0984	0.07	-0.0148	-0.0611	0.0596	0.0397	0	0.626	-0.0185	-0.0117	0.5665	0.0028	0.5072	397.0082	0.5201	211.857
30	0.4215	-0.1701	0.4007	0.5857	-0.4735	0.7463	0.0443	0.1746	0.1021	-0.0222	0.001	0.0926	-0.0291	-0.043	-0.0001	0.5298	0.0503	0.0337	0.6335	0.0717	0.577	327.2402	-1.419	182.6226
31	1.0881	-0.1125	0.049	0.8163	-0.115	0.782	0.068	-0.0182	0.0803	0.077	0.0237	0.0186	-0.0488	-0.0099	0	0.5145	0.0118	0.0571	0.524	0.0281	0.5231	331.9729	-4.9469	207.9183
32	1.2088	0.5608	0.6408	1.0407	-0.1586	0.8678	0.1162	-0.2308	-0.1141	0.2334	-0.1082	-0.2294	-0.05	0.4131	-0.0001	0.6531	-0.0251	-0.0903	0.732	0.0595	0.8088	392.72	-30.8264	208.5575
33	0.7931	-0.1838	0.1451	0.4808	-0.0985	0.4806	-0.0005	0.0179	-0.1795	0.0976	0.0266	-0.0754	0.0255	-0.0291	0	0.5287	-0.0049	-0.0127	0.528	-0.0085	0.5962	364.8574	-37.1602	190.9293
34	1.2903	0.0483	-0.0917	0.7603	-0.8484	0.8824	0.0412	0.2211	0.3099	-0.0342	-0.0077	-0.0306	-0.2455	-0.0309	0	0.6043	0.0468	0.0681	0.6341	0.0373	0.6315	356.6669	-15.8445	166.7815
35	0.8799	-0.1939	0.0278	1.0269	-0.0074	1.0905	0.0249	0.2447	-0.0981	-0.1352	0.0549	-0.0541	0.0426	-0.0282	-0.0002	0.5085	-0.011	0.0181	0.5953	-0.063	0.5672	363.4315	-37.0072	168.53
36	0.2612	0.0965	0.108	0.2477	-0.0019	0.1694	0.1163	0.1411	-0.2129	0.0681	0.034	-0.2193	-0.0278	0.1351	0	0.5232	-0.0138	0.0221	0.5977	-0.0689	0.6765	379.7981	-33.3681	182.0191
37	0.7972	-0.6951	-0.1603	0.774	0.0477	1.3648	0.0298	0.3543	0.135	-0.2146	0.0065	-0.4442	-0.1668	0.2387	0	0.5602	-0.0323	0.0624	0.6519	0.0179	0.6151	377.3836	-23.3212	167.5236

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 3 through 316 )	A	3 - 316
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 317 through 736 )	A	317 - 736
3	X-RAY DIFFRACTION	3	chain 'B' and (resid 4 through 74 )	B	4 - 74
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 75 through 316 )	B	75 - 316
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 317 through 409 )	B	317 - 409
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 410 through 624 )	B	410 - 624
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 625 through 736 )	B	625 - 736
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 4 through 74 )	C	4 - 74
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 75 through 316 )	C	75 - 316
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 317 through 409 )	C	317 - 409
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 410 through 609 )	C	410 - 609
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 610 through 736 )	C	610 - 736
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 4 through 316 )	D	4 - 316
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 317 through 645 )	D	317 - 645
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 652 through 658 )	D	652 - 658
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 659 through 675 )	D	659 - 675
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 676 through 696 )	D	676 - 696
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 697 through 710 )	D	697 - 710
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 711 through 723 )	D	711 - 723
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 724 through 731 )	D	724 - 731
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 732 through 736 )	D	732 - 736
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 4 through 74 )	E	4 - 74
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 75 through 318 )	E	75 - 318
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 319 through 446 )	E	319 - 446
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 447 through 609 )	E	447 - 609
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 610 through 662 )	E	610 - 662
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 663 through 736 )	E	663 - 736
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 3 through 316 )	F	3 - 316
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 317 through 736 )	F	317 - 736
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 4 through 316 )	G	4 - 316
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 317 through 736 )	G	317 - 736
32	X-RAY DIFFRACTION	32	chain 'H' and (resid 2 through 74 )	H	2 - 74
33	X-RAY DIFFRACTION	33	chain 'H' and (resid 75 through 316 )	H	75 - 316
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 317 through 371 )	H	317 - 371
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 372 through 609 )	H	372 - 609
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 610 through 662 )	H	610 - 662
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 663 through 736 )	H	663 - 736

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