PDB-6c8q: Crystal structure of NAD synthetase (NadE) from Enterococcus faec...

ID or keywords:

Entry

Database: PDB / ID: 6c8q

Title

Crystal structure of NAD synthetase (NadE) from Enterococcus faecalis in complex with NAD+

Components

NH(3)-dependent NAD(+) synthetase

Keywords

TRANSFERASE / NAD / NadE / AMIDOTRANSFERASE / NH3 DEPENDENT / ATP PYROPHOSPHATASE / LIGASE / structural genomics / NIAID / National Institute of Allergy and Infectious Diseases / CSGID / Center for Structural Genomics of Infectious Diseases

Function / homology

Function and homology information

NAD+ synthase / NAD+ synthase activity / NAD+ synthase (glutamine-hydrolyzing) activity / glutaminase activity / NAD+ biosynthetic process / ATP binding / metal ion binding / cytoplasm
Similarity search - Function

Biological species

Enterococcus faecalis V583 (bacteria)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.583 Å

Authors

Stogios, P.J. / Skarina, T. / McChesney, C. / Grimshaw, S. / Kwon, K. / Anderson, W.F. / Satchell, K.J.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Funding support

United States, 2items

Organization	Grant number	Country
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	HHSN272201200026C	United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	HHSN272201700060C	United States

Citation

Journal: Microbiol Resour Announc / Year: 2025
Title: Structural genomics of bacterial drug targets: Application of a high-throughput pipeline to solve 58 protein structures from pathogenic and related bacteria.
Authors: Inniss, N.L. / Minasov, G. / Chang, C. / Tan, K. / Kim, Y. / Maltseva, N. / Stogios, P. / Filippova, E. / Michalska, K. / Osipiuk, J. / Jaroszewki, L. / Godzik, A. / Savchenko, A. / ...

History

Deposition	Jan 25, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 14, 2018	Provider: repository / Type: Initial release
Revision 1.1	Dec 18, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Oct 4, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.3	Jun 18, 2025	Group: Database references / Structure summary / Category: citation / citation_author / pdbx_entry_details Item: _citation.journal_abbrev / _citation.journal_id_CSD ..._citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	6c8q.cif.gz	855.7 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	6c8q_validation.pdf.gz	2.4 MB	Display	wwPDB validaton report
Full document	6c8q_full_validation.pdf.gz	2.4 MB	Display
Data in XML	6c8q_validation.xml.gz	88.7 KB	Display
Data in CIF	6c8q_validation.cif.gz	116.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/c8/6c8q ftp://data.pdbj.org/pub/pdb/validation_reports/c8/6c8q	HTTPS FTP

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Related structure data

Related structure data	5umeC 5uswC 5usxC 5utxC 5uu6C 5uwyC 5ux9C 5wp0C 6aonC 6aooC 6aziC 6b5fC 6b8dC 6bk7C 6blbC 6pu9C 6puaC 6pxaC 6w2zC 9bznC 9bzqC 9bzrC 5hujS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1fyd-d 6k5k-1 5dok-d 5huj-d 2nip-d 1g5p-d 5k5z-2 6et3-1 3ty2-d 1wxe-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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
Other databases	TargetTrack: CSGID-IDP07348 TargetTrack: IDP07348

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: NH(3)-dependent NAD(+) synthetase

B: NH(3)-dependent NAD(+) synthetase

C: NH(3)-dependent NAD(+) synthetase

D: NH(3)-dependent NAD(+) synthetase

E: NH(3)-dependent NAD(+) synthetase

F: NH(3)-dependent NAD(+) synthetase

G: NH(3)-dependent NAD(+) synthetase

H: NH(3)-dependent NAD(+) synthetase

hetero molecules

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

1

A: NH(3)-dependent NAD(+) synthetase

B: NH(3)-dependent NAD(+) synthetase

hetero molecules

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

2

C: NH(3)-dependent NAD(+) synthetase

G: NH(3)-dependent NAD(+) synthetase

hetero molecules

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

3

D: NH(3)-dependent NAD(+) synthetase

F: NH(3)-dependent NAD(+) synthetase

hetero molecules

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

4

E: NH(3)-dependent NAD(+) synthetase

H: NH(3)-dependent NAD(+) synthetase

hetero molecules

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

Unit cell

Length a, b, c (Å)	85.445, 85.165, 175.811
Angle α, β, γ (deg.)	90.00, 94.54, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	NH(3)-dependent NAD(+) synthetase Mass: 30447.574 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterococcus faecalis V583 (bacteria) / Strain: ATCC 700802 / V583 / Gene: nadE, EF_2625 / Plasmid: pMCSG53 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)-Magic / References: UniProt: Q830Y9, NAD+ synthase
#2: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE Mass: 663.425 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Comment: NAD*YM
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 927 / Source method: isolated from a natural source / Formula: H₂O
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: 2.62 Å³/Da / Density % sol: 53.02 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5.5 Details: 0.1 M Bis-tris pH 5.5, 0.2 M magnesium chloride, 25% (w/v) PEG3350, 10 mM NAD+

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.5418 Å
Detector	Type: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Jul 20, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 2.6→25 Å / Num. obs: 77971 / % possible obs: 99.2 % / Redundancy: 3.2 % / R_merge(I) obs: 0.117 / R_pim(I) all: 0.076 / Net I/σ(I): 7.8
Reflection shell	Resolution: 2.6→2.64 Å / R_merge(I) obs: 0.723 / Mean I/σ(I) obs: 0.83 / Num. unique obs: 3667 / CC_1/2: 0.651 / R_pim(I) all: 0.495 / % possible all: 94.9

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Processing

Software

Name	Version	Classification
PHENIX	(dev_2733: ???)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHENIX		phasing
PHENIX		model building
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5huj

5huj

Resolution: 2.583→24.776 Å / SU ML: 0.36 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 26.67 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.239	2018	2.59 %	RANDOM
R_work	0.1875	-	-	-
obs	0.1888	77904	98.43 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.583→24.776 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16539	0	335	927	17801

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	17283
X-RAY DIFFRACTION	f_angle_d	0.54	23426
X-RAY DIFFRACTION	f_dihedral_angle_d	21.236	6464
X-RAY DIFFRACTION	f_chiral_restr	0.039	2622
X-RAY DIFFRACTION	f_plane_restr	0.003	3005

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 (%)
2.5828-2.6473	0.3196	125	0.2979	4639	X-RAY DIFFRACTION	85
2.6473-2.7188	0.3279	141	0.268	5373	X-RAY DIFFRACTION	98
2.7188-2.7987	0.2945	134	0.2548	5438	X-RAY DIFFRACTION	99
2.7987-2.8889	0.3067	154	0.2578	5408	X-RAY DIFFRACTION	99
2.8889-2.992	0.3468	139	0.2391	5424	X-RAY DIFFRACTION	99
2.992-3.1116	0.2913	149	0.2352	5451	X-RAY DIFFRACTION	99
3.1116-3.2529	0.329	144	0.2391	5473	X-RAY DIFFRACTION	99
3.2529-3.424	0.2893	144	0.2193	5477	X-RAY DIFFRACTION	100
3.424-3.6379	0.2508	147	0.1876	5446	X-RAY DIFFRACTION	100
3.6379-3.9178	0.2375	152	0.1739	5516	X-RAY DIFFRACTION	100
3.9178-4.3102	0.1884	146	0.1481	5530	X-RAY DIFFRACTION	100
4.3102-4.9296	0.1621	150	0.1307	5489	X-RAY DIFFRACTION	100
4.9296-6.1947	0.2052	142	0.1651	5574	X-RAY DIFFRACTION	100
6.1947-24.7775	0.2016	151	0.1592	5648	X-RAY DIFFRACTION	100

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	0.8998	-0.6697	0.3256	0.7903	-0.0393	1.3744	0.014	0.0961	0.1043	-0.0649	-0.0004	-0.1565	-0.2338	0.0251	-0.0105	0.3933	-0.0438	0.0001	0.2863	0.0315	0.4955	19.9468	1.2992	3.0909
2	0.8403	-0.1622	0.798	2.0154	0.7977	1.2206	0.0285	-0.0156	0.2254	0.0282	-0.0584	0.1049	-0.0429	-0.089	0.0221	0.2619	-0.0014	0.0397	0.2609	0.0232	0.3568	11.7273	-9.9278	4.199
3	2.4906	3.6204	-0.2983	8.2701	-1.3124	0.298	0.2391	-0.0911	0.5034	2.0258	0.4367	1.1109	-0.6895	-0.908	-0.7554	0.675	0.1725	0.1683	0.5657	0.0734	0.706	6.5086	6.5524	18.777
4	3.1455	-3.5111	-1.8436	5.8024	2.7163	2.8644	0.0477	-0.1858	-0.0692	0.2958	0.0125	-0.1708	-0.0508	-0.0633	-0.0481	0.336	-0.05	-0.0013	0.2637	0.0342	0.3635	19.7175	-13.7528	21.9107
5	7.3072	5.5717	-4.9584	5.2326	-4.9737	4.7278	0.7989	-0.1935	0.0554	0.2316	-1.2538	-1.8944	-0.3565	0.6144	0.4763	0.4584	0.0518	-0.0159	0.5584	0.1285	0.6556	42.8628	-27.3949	1.0981
6	2.0066	-0.712	-0.3004	2.0948	-0.7107	2.3569	-0.067	-0.0661	-0.2504	-0.1325	0.0474	-0.1921	0.21	0.0279	0.0292	0.3555	0.0431	0.0195	0.2487	0.0295	0.4684	21.4369	-38.1453	9.6148
7	4.2195	-0.8438	-0.5821	7.2283	0.053	0.6591	-0.0153	0.3468	-0.5433	-0.9139	-0.0932	0.1192	0.4417	-0.1881	0.086	0.3655	-0.0411	0.0467	0.2889	-0.1052	0.424	11.2972	-38.1106	-2.4478
8	1.4553	-0.1701	0.9156	0.6321	-0.1457	1.0452	-0.0961	0.1635	-0.0019	-0.1942	0.0441	-0.0879	0.0763	0.1012	0.0607	0.3578	-0.0102	0.0624	0.2387	-0.0097	0.3823	17.4019	-26.136	-3.6527
9	7.2926	7.2701	-7.2127	9.2499	-7.9725	7.4165	-1.1935	0.4533	-0.5466	-2.0763	0.7916	-1.6058	1.8371	0.5789	0.4861	0.9037	-0.0634	0.1642	0.6748	-0.1538	0.6302	27.039	-42.4369	-12.7906
10	1.4479	-0.6994	-1.8125	2.7221	1.8104	3.2532	-0.3215	0.0676	-0.1303	-0.1802	0.1687	-0.226	0.2438	0.2286	0.1288	0.3743	-0.0095	0.1137	0.3661	0.0572	0.5545	36.1179	-20.3355	-6.5176
11	8.0853	-1.1585	-6.0156	2.9276	2.7487	7.5534	-0.6346	-0.0257	-0.7427	-0.0892	-0.0005	0.5448	0.5267	-0.2598	0.6505	0.435	-0.0529	0.0566	0.3119	0.012	0.4133	-16.3056	-30.2202	32.4579
12	4.4982	0.8262	-3.3404	4.0625	-1.5608	6.9984	0.0218	0.0412	0.1519	0.1579	0.093	0.3325	0.1645	-0.3212	-0.0773	0.3925	0.1279	0.0404	0.472	-0.0192	0.4132	-23.8084	-15.5373	39.5505
13	8.2817	-0.7321	3.1625	4.187	3.0727	4.447	-0.2136	0.6957	0.4914	-0.4505	0.0705	0.2076	-0.2592	-0.2139	0.1247	0.4365	0.1943	0.03	0.3986	0.039	0.3003	-19.5899	-4.5729	35.4536
14	0.964	-0.2649	0.2665	0.9868	1.0711	1.6617	-0.11	0.0204	0.0474	-0.064	0.035	0.0396	-0.1343	-0.1388	0.0681	0.4367	0.0491	0.0639	0.3774	0.0846	0.346	-7.6346	-10.988	37.1843
15	7.528	1.569	-5.4331	0.3718	-1.1524	4.1009	0.5142	1.2105	0.6286	0.1078	-0.0064	0.1694	-0.6619	-0.6907	-0.4933	0.565	0.0788	-0.0178	0.4894	-0.0306	0.5525	-10.1766	-14.1518	19.2175
16	0.6267	-0.2758	1.763	0.1517	-0.5947	5.9507	-0.0362	-0.0245	-0.0765	0.0142	0.0042	0.0146	0.2492	-0.2856	0.0146	0.4548	0.0328	0.0487	0.3478	-0.0219	0.5009	1.324	-28.2537	29.9714
17	2.5616	-1.011	-1.8045	2.506	1.3178	7.2252	0.0838	-0.4343	0.4561	0.1938	-0.2244	0.1857	-0.6471	-0.2204	0.175	0.5278	0.0858	0.0242	0.7101	-0.224	0.5903	-32.2691	1.4172	85.1933
18	0.1792	1.21	-0.0621	8.4942	1.2861	5.4901	-0.6587	-1.2653	0.5548	0.6163	0.5876	-1.3318	-0.7692	0.5064	-0.072	0.7649	0.0679	-0.1765	1.0403	-0.2288	0.6652	-16.1583	-0.2992	93.5035
19	3.0994	-1.4945	-0.5886	3.4897	0.0155	1.5839	-0.1461	-0.8732	0.2536	0.3096	0.0854	-0.2358	0.0506	0.0512	0.0495	0.4751	-0.0119	0.0066	0.7522	-0.0791	0.4034	-19.8603	-10.7564	86.0381
20	4.6978	-5.6012	-5.4079	6.6934	6.658	8.0058	0.3446	-0.1506	0.8431	-0.3936	0.15	-0.5659	-1.3154	0.9884	-0.4759	0.8704	-0.1217	0.0813	0.6178	-0.0086	0.5637	-19.2897	0.1691	69.0248
21	1.0719	1.9288	-1.8452	5.5911	-3.2947	4.1464	-0.0832	0.422	-0.0163	-0.3391	0.1156	0.3679	-0.0018	-0.6517	-0.0779	0.5443	0.0663	-0.0038	0.6736	-0.0688	0.5973	-30.4189	-18.4015	69.3577
22	1.8951	0.1036	-0.1817	1.5044	0.392	5.7471	0.014	-0.0838	0.0521	-0.0216	0.1935	0.2817	-0.6097	-0.2239	-0.1536	0.4298	0.0735	0.0035	0.2737	0.0655	0.4596	28.4632	-48.8319	30.8112
23	7.5257	-3.5359	1.1549	4.0006	0.0689	1.4197	0.1209	-0.5192	-0.8067	0.0127	0.3914	0.9006	0.2064	-0.4743	-0.5256	0.4811	-0.0409	-0.0256	0.2829	0.0009	0.5366	23.455	-66.7817	29.7104
24	1.4084	-0.7435	-0.4359	2.423	-0.33	1.5172	-0.0615	-0.2796	-0.2486	0.1618	0.2309	0.3434	0.0327	-0.1216	-0.1646	0.4878	0.0489	0.043	0.3449	0.0461	0.5085	32.3845	-63.3946	38.9567
25	8.9191	0.4426	6.8503	0.055	0.425	5.3718	0.0504	-1.354	-0.3456	0.2408	0.3686	0.579	0.0547	-1.5353	-0.7395	0.6574	0.0086	0.1276	0.5463	0.186	0.8157	17.6956	-56.7006	45.9452
26	8.8104	-2.2464	-0.7213	1.2154	-0.9828	1.6329	-0.2622	-0.6162	0.3442	0.5416	0.3705	-0.0727	-0.4019	-0.3243	-0.1437	0.6829	0.1728	0.002	0.5195	-0.0737	0.467	35.548	-47.8835	52.1662
27	7.7894	-4.558	-4.0035	4.3194	3.8664	3.806	-0.0132	0.6025	-1.1335	-0.0514	-0.2135	1.349	0.1201	-0.6405	0.4051	0.6637	-0.1586	0.2012	0.7776	-0.0627	0.9812	-43.7923	-32.5658	80.4741
28	3.2443	0.0319	1.9643	6.694	-1.1879	1.3428	-0.0737	0.0852	-1.0607	0.0391	0.0622	0.2194	0.6026	0.2255	0.2225	0.7536	0.0368	0.2783	0.6171	0.0534	0.7436	-24.9229	-38.3968	79.3263
29	2.0012	1.9605	-0.3847	8.2008	1.4188	0.7737	-0.4256	-1.0425	-0.6406	1.5912	-0.052	-0.5026	1.4252	-0.5054	0.7996	1.3514	0.3004	0.1695	1.2424	0.3435	1.1126	-21.4415	-39.8112	97.7339
30	3.9772	0.336	-0.611	3.3614	-0.4972	0.9182	-0.3203	-0.8481	-0.4285	0.8045	0.0343	0.2677	0.5444	-0.0172	0.3159	0.758	0.0155	0.1616	0.8414	0.1482	0.5274	-26.4263	-27.3829	92.1347
31	3.3697	2.15	-2.1481	2.3203	-1.4684	2.3765	-0.0527	-0.8925	-0.3526	0.4175	-0.0991	0.6849	0.496	-0.1033	-0.1535	0.7958	-0.0499	0.2774	1.0302	-0.0151	0.9255	-43.4692	-24.9952	95.1776
32	3.1163	-0.2361	-1.6372	0.3826	0.3663	3.1194	-0.1409	-0.2764	-0.3239	0.1008	0.0167	-0.1311	0.2064	0.165	0.1534	0.4859	0.1265	0.0208	0.3333	0.0256	0.3925	9.8696	-28.1732	53.4125
33	5.645	-0.2324	0.6509	3.2439	-1.7163	4.4052	-0.0198	-0.8048	0.147	0.471	0.0183	-0.3703	-0.0152	0.2907	-0.015	0.3474	-0.0305	-0.0285	0.3789	0.0225	0.319	16.1099	-11.5245	54.1613
34	1.68	-1.796	0.8626	3.0176	-1.2098	0.5881	-0.1235	-0.2854	0.064	0.265	0.1396	0.1139	-0.2629	-0.2025	-0.01	0.4668	0.0614	0.0302	0.3713	-0.014	0.3277	0.3542	-13.2326	53.4955
35	4.5716	0.9441	-0.0597	2.2223	-0.9764	0.4706	0.4726	-1.2562	-0.0845	1.3693	-0.3731	0.7238	0.388	0.2982	-0.1095	1.1493	-0.0298	0.1831	0.6946	-0.1089	0.7221	10.1459	-16.2332	72.0947
36	0.5907	-0.2066	1.2123	0.2292	-1.4911	5.8475	-0.0294	-0.2816	-0.2223	0.2546	0.0087	0.2109	0.5521	-0.0998	-0.022	0.5698	0.0176	0.0908	0.531	0.0894	0.5038	-8.8275	-27.327	60.6559
37	2.8126	1.245	-2.1759	2.5925	-2.7315	3.1594	0.1384	-0.4515	0.2914	0.5702	0.1051	-0.4933	-0.6419	0.069	-0.19	0.4973	0.008	-0.1058	0.4539	-0.1382	0.5303	61.6465	-49.686	44.3514
38	6.1778	-4.2885	-3.7306	6.72	1.1911	6.9314	-0.1862	-0.2478	-0.0756	0.4633	0.1561	0.2397	-0.7038	-0.0125	0.0261	0.5636	0.1322	-0.1127	0.4812	-0.0603	0.4131	51.7064	-64.2405	52.7937
39	2.6794	-0.286	0.256	1.8069	-0.4107	1.3001	0.0008	-0.2115	-0.1094	0.3047	0.0715	-0.1187	0.1973	0.3823	-0.0791	0.4475	0.1261	-0.0071	0.4078	-0.026	0.3672	54.0858	-68.1294	42.4417
40	0.575	-1.9772	2.3707	6.8204	-8.0097	9.8981	-0.4182	0.6617	0.6511	-1.2626	-0.1707	-0.1828	0.7498	2.2827	0.4836	0.8001	0.1672	-0.0655	1.0679	0.0175	0.7071	72.0153	-67.6513	35.1435
41	4.7401	0.4289	0.004	7.5305	3.1007	2.4862	-0.2101	-0.1763	-0.3016	-0.0944	0.1085	-0.3934	-0.0886	0.5497	0.1449	0.3957	0.0402	0.0789	0.4998	0.0744	0.4459	62.2385	-53.1635	24.5635
42	8.5646	-1.6867	-3.2335	1.0144	2.5527	6.504	0.274	-0.1971	0.2437	-0.1712	0.158	-0.3165	-0.8202	0.3941	-0.4656	0.4324	0.0127	-0.0351	0.2796	-0.0354	0.4077	41.8964	-47.6095	31.4439

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 102 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 103 through 199 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 200 through 222 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 223 through 275 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 1 through 19 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 20 through 72 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 73 through 102 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 103 through 199 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 200 through 222 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 223 through 275 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 1 through 37 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 38 through 72 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 73 through 102 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 103 through 199 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 200 through 231 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 232 through 275 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 2 through 72 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 73 through 102 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 103 through 199 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 200 through 245 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 246 through 275 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 1 through 72 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 73 through 102 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 103 through 199 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 200 through 231 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 232 through 275 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 1 through 37 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 38 through 83 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 84 through 102 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 103 through 199 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 200 through 275 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 2 through 51 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 52 through 112 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 113 through 199 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 200 through 222 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 223 through 275 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 2 through 37 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 38 through 51 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 52 through 199 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 200 through 222 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 223 through 258 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 259 through 275 )

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