PDB-8uas: Rhodococcus ruber Alcohol Dehydrogenase NADH Biomimetic Complex -...

ID or keywords:

Entry

Database: PDB / ID: 8uas

Title

Rhodococcus ruber Alcohol Dehydrogenase NADH Biomimetic Complex - Compound 1a

Components

Rhodococcus ruber Alcohol Dehydrogenase Chain A

Keywords

OXIDOREDUCTASE / Biomimetic / cofactor

Function / homology

CITRIC ACID / ISOPROPYL ALCOHOL / :

Function and homology information

Biological species

Rhodococcus ruber (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.2 Å

Authors

Wilson, L.A. / Guddat, L.W. / Schenk, G. / Scott, C.

Funding support

Australia, 1items

Citation

Journal: Catalysts / Year: 2024
Title: Structural Characterization of Enzymatic Interactions with Functional Nicotinamide Cofactor Biomimetics
Authors: Rocha, R.A. / Wilson, L.A. / Schwartz, B.D. / Warden, A.C. / Guddat, L.W. / Speight, R.E. / Malins, L. / Schenk, G. / Scott, C.

History

Deposition	Sep 22, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 3, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8uas.cif.gz	2.1 MB	Display	PDBx/mmCIF format
PDB format	pdb8uas.ent.gz	1.8 MB	Display	PDB format
PDBx/mmJSON format	8uas.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8uas_validation.pdf.gz	4 MB	Display	wwPDB validaton report
Full document	8uas_full_validation.pdf.gz	4 MB	Display
Data in XML	8uas_validation.xml.gz	161.6 KB	Display
Data in CIF	8uas_validation.cif.gz	226.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ua/8uas ftp://data.pdbj.org/pub/pdb/validation_reports/ua/8uas	HTTPS FTP

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Related structure data

Related structure data	8uajC 8uarC 8uatC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#70 - Oct 2005 Designer Proteins similarity (1)

Deposited unit

A: Rhodococcus ruber Alcohol Dehydrogenase Chain A

B: Rhodococcus ruber Alcohol Dehydrogenase Chain A

C: Rhodococcus ruber Alcohol Dehydrogenase Chain A

D: Rhodococcus ruber Alcohol Dehydrogenase Chain A

E: Rhodococcus ruber Alcohol Dehydrogenase Chain A

F: Rhodococcus ruber Alcohol Dehydrogenase Chain A

G: Rhodococcus ruber Alcohol Dehydrogenase Chain A

H: Rhodococcus ruber Alcohol Dehydrogenase Chain A

I: Rhodococcus ruber Alcohol Dehydrogenase Chain A

J: Rhodococcus ruber Alcohol Dehydrogenase Chain A

K: Rhodococcus ruber Alcohol Dehydrogenase Chain A

L: Rhodococcus ruber Alcohol Dehydrogenase Chain A

hetero molecules

454 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author

Unit cell

Length a, b, c (Å)	78.144, 157.745, 272.429
Angle α, β, γ (deg.)	90.00, 91.06, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein	Rhodococcus ruber Alcohol Dehydrogenase Chain A Mass: 37392.473 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Rhodococcus ruber (bacteria) / Production host: Escherichia coli (E. coli)

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Non-polymers , 6 types, 2174 molecules

#2: Chemical	ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL Mass: 60.095 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₃H₈O / Comment: alkaloid*YM
#3: Chemical	... ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Zn
#4: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#5: Chemical	ChemComp-W3O / 1-[3-[~{tert}-butyl(dimethyl)silyl]oxypropyl]pyridine-3-carboxamide Mass: 295.473 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₁₅H₂₇N₂O₂Si / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical	ChemComp-CIT / CITRIC ACID Mass: 192.124 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₈O₇
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2128 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.74 Å³/Da / Density % sol: 67.12 %
Crystal grow	Temperature: 298.15 K / Method: vapor diffusion, hanging drop Details: 0.1M Sodium Citrate tribasic, pH 5.0, 30% Jeffamine ED

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Data collection

Diffraction	Mean temperature: 298 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.95373 Å
Detector	Type: ADSC QUANTUM 210r / Detector: CCD / Date: Sep 29, 2022
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.95373 Å / Relative weight: 1
Reflection	Resolution: 2.2→49.22 Å / Num. obs: 330537 / % possible obs: 98.9 % / Redundancy: 3.5 % / CC_1/2: 0.997 / R_merge(I) obs: 0.087 / R_pim(I) all: 0.053 / R_rim(I) all: 0.102 / Χ²: 0.55 / Net I/σ(I): 8.9 / Num. measured all: 1170682
Reflection shell	Resolution: 2.2→2.24 Å / % possible obs: 95.8 % / Redundancy: 3.5 % / R_merge(I) obs: 0.75 / Num. measured all: 55999 / Num. unique obs: 15820 / CC_1/2: 0.668 / R_pim(I) all: 0.458 / R_rim(I) all: 0.88 / Χ²: 0.53 / Net I/σ(I) obs: 1.3

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Processing

Software

Name	Version	Classification
PHENIX	(1.20.1_4487: ???)	refinement
Aimless		data scaling
PHASER		phasing
XDS		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.2→49.22 Å / SU ML: 0.19 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 20.89 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.21	1995	0.6 %
R_work	0.1821	-	-
obs	0.1823	330393	98.73 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2.2→49.22 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	30044	0	269	2128	32441

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	30977
X-RAY DIFFRACTION	f_angle_d	0.502	42319
X-RAY DIFFRACTION	f_dihedral_angle_d	8.672	4607
X-RAY DIFFRACTION	f_chiral_restr	0.045	4907
X-RAY DIFFRACTION	f_plane_restr	0.003	5568

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 (%)
2.2-2.25	0.2903	140	0.2664	22694	X-RAY DIFFRACTION	96
2.25-2.31	0.2596	145	0.2343	23377	X-RAY DIFFRACTION	99
2.31-2.38	0.2676	143	0.226	23404	X-RAY DIFFRACTION	99
2.38-2.46	0.2518	139	0.2149	23432	X-RAY DIFFRACTION	99
2.46-2.55	0.2779	146	0.2118	23515	X-RAY DIFFRACTION	99
2.55-2.65	0.2277	138	0.2049	23480	X-RAY DIFFRACTION	99
2.65-2.77	0.227	148	0.2041	23514	X-RAY DIFFRACTION	99
2.77-2.91	0.2345	145	0.1961	23536	X-RAY DIFFRACTION	99
2.91-3.1	0.2006	134	0.1919	23304	X-RAY DIFFRACTION	98
3.1-3.34	0.2389	141	0.1939	23579	X-RAY DIFFRACTION	99
3.34-3.67	0.1962	149	0.1751	23587	X-RAY DIFFRACTION	99
3.67-4.2	0.1824	139	0.156	23551	X-RAY DIFFRACTION	99
4.2-5.29	0.1753	142	0.1374	23722	X-RAY DIFFRACTION	99
5.29-49.22	0.1762	146	0.1725	23703	X-RAY DIFFRACTION	98

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	1.0572	0.1536	0.5759	0.643	0.2224	0.8599	0.0593	0.074	-0.2898	-0.0967	0.0022	0.0453	0.0683	0.029	-0	0.2672	-0.0119	-0.0224	0.2387	0.0214	0.3655	-84.8898	-29.4612	266.9361
2	0.943	0.1823	-0.2913	0.4771	-0.1047	0.3902	-0.0039	0.0713	-0.002	-0.1105	-0.0025	0.0762	0.0119	-0.0659	-0	0.2381	0.0045	-0.0357	0.209	0.0232	0.2539	-70.5788	-11.5613	263.7095
3	1.4506	-0.1533	0.2965	0.7262	0.298	0.0473	0.1438	0.1049	-0.0087	-0.075	-0.1557	0.1519	0.0595	-0.1266	0.0002	0.3077	-0.0088	-0.0747	0.257	0.0443	0.2995	-85.1527	-14.3363	263.2254
4	1.2345	0.2731	-0.2144	0.6018	0.4231	0.44	0.0913	-0.4519	-0.008	0.1917	-0.0929	0.1701	0.0574	-0.2086	0.0002	0.5092	0.0065	0.0986	0.5791	-0.0892	0.4406	-55.0609	4.1294	158.0471
5	1.0095	-0.1276	-0.0201	0.6252	-0.054	0.7165	-0.0655	-0.0967	0.0911	0.1186	-0.0052	0.13	-0.0633	-0.2298	-0	0.3867	0.0106	0.0489	0.3481	-0.0783	0.3696	-46.534	6.5567	145.4105
6	1.0596	-0.1412	-0.2929	1.4197	0.1596	0.3143	0.0341	-0.0893	-0.2397	0.1787	-0.008	0.101	0.2253	0.0092	-0	0.4553	-0.0232	0.0723	0.2948	-0.04	0.3261	-37.9255	-17.5791	142.5532
7	1.1833	0.1703	-0.2372	0.218	0.2453	0.2535	0.1201	-0.1413	-0.1835	0.0997	-0.1476	0.0988	-0.0083	-0.1582	0	0.4335	-0.078	0.0831	0.4326	-0.0212	0.427	-56.1064	-6.2844	146.2918
8	0.8587	-0.4117	-0.1036	1.284	-0.9756	0.9174	-0.0494	-0.0922	-0.2131	-0.0421	0.0961	-0.0511	0.2308	0.0685	-0	0.4842	0.0404	-0.0941	0.3424	0.0343	0.3213	-75.334	9.0392	235.8936
9	0.1399	0.1617	0.4275	0.1431	-0.5529	1.2188	0.0194	0.0515	-0.0179	0.1745	0.027	-0.1216	0.1773	0.0098	0	0.3892	0.0536	-0.0405	0.3091	0.0113	0.2632	-75.8167	21.1388	226.3123
10	0.2306	0.1003	0.4919	0.8972	0.2056	1.0311	-0.0915	0.1056	-0.3084	0.207	-0.1224	0.4125	0.4403	-0.326	-0.0001	0.4299	-0.0927	0.0886	0.3933	-0.0599	0.4517	-96.0507	12.334	210.6065
11	0.7004	0.1072	-0.1032	0.2306	-0.2307	0.9412	-0.0041	-0.0445	-0.2585	-0.0136	-0.0047	0.0289	0.1556	-0.1042	-0	0.3573	0.0087	-0.0125	0.3184	0.0418	0.3537	-87.0789	12.904	222.7187
12	1.0079	0.2416	0.2789	2.6046	0.3864	0.6838	0.0235	-0.0356	-0.0005	0.0599	0.0231	-0.2192	-0.0733	0.0256	0	0.2265	-0.0145	-0.0062	0.186	0.0081	0.3387	-51.0991	33.8513	273.1049
13	0.0239	0.1391	-0.345	0.728	0.127	0.1776	-0.0205	-0.0174	0.0239	0.0071	0.0147	-0.0353	-0.039	0.0407	0	0.2411	-0.0078	-0.0338	0.1771	0.0162	0.3215	-56.965	17.6867	273.847
14	0.9093	0.649	-0.1528	1.3492	-0.2223	1.1273	-0.0753	-0.2138	0.1456	0.3093	0.0359	0.1793	-0.0925	-0.1659	0	0.3112	0.0526	0.011	0.2766	-0.0359	0.3445	-74.0822	12.0161	287.8998
15	0.1497	-0.148	-0.2537	1.0746	-0.5652	0.1017	-0.0247	-0.045	0.0817	0.1463	0.0817	0.049	-0.0236	-0.0562	0	0.2914	0.0007	-0.0238	0.2291	-0.0031	0.3761	-64.1251	21.7815	278.6636
16	1.1744	-0.2784	-0.4678	0.8919	0.7232	1.8349	-0.0312	0.1272	0.0275	-0.0941	0.0187	-0.0081	-0.0173	0.0374	0	0.2223	-0.0069	-0.0082	0.2934	-0.04	0.2614	-22.6074	55.2784	237.8744
17	0.2271	-0.3099	0.105	0.9422	0.906	1.1391	0.0041	0.0986	-0.0185	-0.0372	0.0034	-0.0159	0.033	0.0409	-0	0.2476	-0.0201	-0.0002	0.28	-0.0232	0.2714	-25.6358	61.4647	250.5321
18	1.034	0.2041	-0.312	1.26	0.0436	1.1204	-0.1567	0.215	0.21	-0.2313	0.1588	0.2789	-0.1157	-0.2269	-0	0.315	-0.016	-0.0937	0.3075	0.0174	0.3059	-45.3954	77.993	248.7806
19	0.6151	-0.3678	0.0993	1.1788	1.4392	0.8919	0.0065	0.1583	0.0283	-0.1453	-0.1098	0.0876	-0.1471	-0.0734	0.0004	0.2701	0.001	-0.021	0.3271	-0.0144	0.2536	-35.8262	66.4967	244.1764
20	0.624	-0.5275	-0.156	0.649	0.082	0.7077	0.2752	0.4936	0.0661	-0.235	-0.1476	-0.209	0.1483	0.1612	0.0003	0.3511	0.0787	0.0372	0.4797	-0.0122	0.4925	-26.9864	3.6449	252.168
21	1.0547	0.2506	-0.7268	0.2993	-0.0658	0.5284	0.0559	0.0583	-0.0164	0.0288	0.0228	-0.1469	0.0052	0.0822	0	0.1807	0.0098	-0.0191	0.1898	0.0258	0.3544	-37.2913	4.623	263.6844
22	1.4239	-0.4661	0.3333	1.3903	-0.3739	0.6914	0.0063	0.0688	-0.0697	-0.0643	-0.0208	-0.0922	0.024	0.086	0	0.2473	0.0007	0.0193	0.2086	0.0142	0.2808	-44.6965	-20.5689	266.0978
23	0.9866	0.5044	-0.0273	0.5381	0.105	0.3625	0.1872	0.1097	-0.3114	0.0974	0.0032	-0.2534	0.0685	0.0991	0.0812	0.286	0.0891	-0.07	0.3107	-0.0319	0.5128	-26.1901	-6.8475	263.6217
24	0.8004	0.9806	0.4436	1.294	1.2423	1.4142	0.0328	0.1693	-0.1829	-0.0437	0.089	-0.1877	0.4607	-0.0336	0.0014	0.4382	0.0304	-0.0402	0.4615	-0.08	0.2737	-85.5091	13.3448	169.9142
25	0.434	0.0554	0.4513	0.7734	0.168	1.4648	-0.0084	0.1412	-0.0501	-0.152	0.0062	0.0026	0.0373	-0.0041	0	0.289	0.0186	0.001	0.4062	-0.0545	0.233	-81.373	23.4158	183.1469
26	0.5667	-0.0746	0.0222	0.6018	-0.0159	0.3486	-0.0682	0.1285	-0.3466	0.11	0.0134	-0.2723	0.2598	0.3145	-0.0003	0.4039	0.115	0.0113	0.5341	-0.0988	0.4804	-60.9746	12.6594	194.9477
27	0.8168	0.5115	-0.0832	0.3046	-0.0455	0.0548	-0.0771	0.1082	-0.3595	0.0305	0.057	-0.0456	0.2523	0.0514	-0	0.4418	0.0597	-0.0132	0.365	-0.0786	0.3767	-75.3629	9.3795	200.0612
28	0.5776	0.4772	0.0663	0.1925	0.0728	1.073	0.1144	0.273	-0.3116	-0.2789	0.0252	-0.2351	0.1264	0.3714	-0.0115	0.3902	0.1111	-0.0074	0.596	-0.1586	0.3941	-71.4656	18.4028	174.4802
29	1.1216	-0.2324	-0.5478	0.3933	-0.6113	1.8262	-0.1605	-0.2501	0.0011	0.1578	-0.0464	-0.0707	0.1801	0.099	-0.0129	0.4986	0.012	0.0702	0.429	0.0957	0.3092	-60.5102	59.1618	174.6303
30	0.1709	0.1685	-0.4883	0.4243	-0.3317	1.3755	-0.0945	-0.0715	-0.0365	-0.0169	-0.0088	0.0148	0.233	-0.0586	-0.0006	0.4601	0.0217	0.0797	0.3807	0.0956	0.3533	-60.0896	62.987	159.5772
31	0.9723	-0.1842	-0.2738	1.4924	0.1391	1.4656	-0.1432	-0.2809	0.1237	0.3142	0.1192	-0.2945	-0.0207	0.3047	0.0001	0.4029	0.0252	-0.0337	0.4154	0.0355	0.29	-41.3709	81.4429	159.732
32	0.6405	-0.083	-0.7015	0.8479	-0.1287	0.6078	-0.0679	-0.3614	-0.1001	-0.0019	-0.0301	-0.2016	0.3275	0.3865	-0.0275	0.3873	0.0782	0.0393	0.5969	0.1713	0.3342	-46.5202	60.5392	167.8343
33	0.5162	0.3699	-0.1651	0.9878	0.2864	1.6477	0.651	1.0789	0.563	-0.1481	-0.5286	0.158	-0.4105	-0.8565	0.1081	0.4205	0.3597	-0.0876	0.9498	0.0952	0.5523	-30.4538	47.811	185.5552
34	0.7252	-0.0174	-0.2834	0.5746	0.5049	1.1226	0.0652	0.1484	0.0882	-0.0605	-0.1053	0.121	-0.2055	-0.222	-0.0011	0.2569	0.0533	-0.0163	0.3612	0.0029	0.2496	-16.2256	44.5326	205.1612
35	1.1176	0.2586	-0.3813	0.5825	0.3868	0.4607	0.3304	0.3764	0.2848	-0.1084	-0.3761	0.4436	-0.1293	-0.3437	-0.013	0.3127	0.1038	0.031	0.5612	-0.0425	0.4811	-32.2183	44.7448	200.9911
36	1.5363	0.3638	-0.5117	0.6712	0.4277	0.9473	0.1888	-0.2698	0.333	0.1413	-0.1385	-0.1117	-0.0347	0.1832	-0	0.3046	-0.0364	-0.1004	0.4735	-0.074	0.534	-52.3714	44.9976	225.3878
37	1.224	0.3085	0.0239	0.9533	0.3324	0.3314	0.026	-0.0671	0.048	0.1987	0.0699	-0.2167	0.0506	0.0461	0.0169	0.1763	0.0127	-0.0418	0.3205	-0.0098	0.2695	-62.6114	38.1711	217.5628
38	0.7468	-0.4758	-0.2751	0.7336	-0.0492	1.1468	0.1903	0.1625	0.1873	-0.1428	-0.0909	-0.0634	-0.1857	0.0887	0	0.3156	-0.0199	0.052	0.3885	0.045	0.2652	-66.8845	48.5843	194.2738
39	1.2004	-0.2786	0.2143	0.6537	0.1596	0.4696	0.1008	0.0561	0.1726	-0.0863	0.0118	-0.2555	-0.0517	0.109	0	0.2557	-0.0241	0.032	0.3631	-0.0114	0.3272	-59.4155	46.2756	207.9448
40	0.3184	-0.0646	0.363	0.8229	0.0689	0.3782	0.1053	-0.1368	-0.3227	0.1751	-0.0856	-0.2427	0.306	0.2395	0	0.549	0.1204	0.0112	0.604	0.0016	0.5731	-76.2875	-24.7706	136.1993
41	0.7426	-0.4129	-0.1614	0.5213	-0.2234	0.4839	-0.0057	-0.0044	-0.0665	-0.0749	-0.0484	-0.1059	0.1816	0.1883	-0	0.3988	0.0417	0.0503	0.3833	-0.0731	0.3491	-86.5659	-15.064	129.8321
42	0.349	0.495	0.5243	1.1898	0.609	0.8368	0.0249	-0.1522	-0.0104	0.1572	0.0373	-0.0953	0.0972	0.1183	0	0.4253	0.0347	0.0099	0.373	-0.0681	0.2881	-93.9839	-0.7996	150.6943
43	0.5041	-0.0202	-0.4063	0.2597	-0.0367	0.6103	0.2372	-0.2065	-0.0128	-0.0693	-0.1426	-0.1014	0.0811	0.3024	-0	0.4194	-0.0346	-0.0124	0.5211	-0.058	0.4513	-75.4001	-9.5839	139.9981
44	0.446	0.1547	0.2995	1.4586	-0.4599	0.3992	-0.0909	0.1064	0.2013	-0.2243	0.0317	-0.0084	-0.2415	-0.0807	0	0.553	0.0579	0.0435	0.2997	-0.0066	0.4185	-36.2155	37.9124	132.0163
45	0.6272	-0.2543	0.2093	1.2348	0.0914	0.543	0.0153	0.0314	0.079	0.0086	-0.0247	0.0688	-0.2597	-0.1359	0	0.3761	0.0216	0.0323	0.2674	-0.0346	0.3379	-34.011	22.9167	136.0931
46	1.4043	-0.216	-0.0744	0.9849	0.0799	0.9569	-0.1237	0.2229	0.2027	-0.2558	0.1677	-0.2362	-0.2007	0.2496	0.0001	0.477	-0.0959	0.068	0.4001	-0.0059	0.4026	-13.5609	15.9149	119.0944
47	0.5485	-0.1564	-0.2227	1.2907	0.1233	0.0223	0.0059	0.1443	0.2914	-0.1808	0.0585	-0.1683	-0.2107	0.0346	0	0.5022	-0.0172	0.0482	0.3651	0.0106	0.4805	-23.216	25.5125	126.9942

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid -6 through 71 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 72 through 297 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 298 through 345 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid -3 through 71 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 72 through 168 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 169 through 297 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 298 through 345 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid -2 through 71 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 72 through 168 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 169 through 273 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 274 through 345 )
12	X-RAY DIFFRACTION	12	chain 'D' and (resid -3 through 82 )
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 83 through 194 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 195 through 273 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 274 through 345 )
16	X-RAY DIFFRACTION	16	chain 'E' and (resid -2 through 82 )
17	X-RAY DIFFRACTION	17	chain 'E' and (resid 83 through 168 )
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 169 through 273 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 274 through 345 )
20	X-RAY DIFFRACTION	20	chain 'F' and (resid -3 through 71 )
21	X-RAY DIFFRACTION	21	chain 'F' and (resid 72 through 168 )
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 169 through 297 )
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 298 through 345 )
24	X-RAY DIFFRACTION	24	chain 'G' and (resid -2 through 71 )
25	X-RAY DIFFRACTION	25	chain 'G' and (resid 72 through 194 )
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 195 through 249 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 250 through 297 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 298 through 345 )
29	X-RAY DIFFRACTION	29	chain 'H' and (resid -3 through 71 )
30	X-RAY DIFFRACTION	30	chain 'H' and (resid 72 through 168 )
31	X-RAY DIFFRACTION	31	chain 'H' and (resid 169 through 297 )
32	X-RAY DIFFRACTION	32	chain 'H' and (resid 298 through 345 )
33	X-RAY DIFFRACTION	33	chain 'I' and (resid -3 through 82 )
34	X-RAY DIFFRACTION	34	chain 'I' and (resid 83 through 297 )
35	X-RAY DIFFRACTION	35	chain 'I' and (resid 298 through 345 )
36	X-RAY DIFFRACTION	36	chain 'J' and (resid -3 through 82 )
37	X-RAY DIFFRACTION	37	chain 'J' and (resid 83 through 168 )
38	X-RAY DIFFRACTION	38	chain 'J' and (resid 169 through 273 )
39	X-RAY DIFFRACTION	39	chain 'J' and (resid 274 through 345 )
40	X-RAY DIFFRACTION	40	chain 'K' and (resid -4 through 71 )
41	X-RAY DIFFRACTION	41	chain 'K' and (resid 72 through 168 )
42	X-RAY DIFFRACTION	42	chain 'K' and (resid 169 through 297 )
43	X-RAY DIFFRACTION	43	chain 'K' and (resid 298 through 345 )
44	X-RAY DIFFRACTION	44	chain 'L' and (resid -3 through 71 )
45	X-RAY DIFFRACTION	45	chain 'L' and (resid 72 through 168 )
46	X-RAY DIFFRACTION	46	chain 'L' and (resid 169 through 273 )
47	X-RAY DIFFRACTION	47	chain 'L' and (resid 274 through 345 )

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