PDB-6i9u: Crystal structure of the halohydrin dehalogenase HheG T123W mutant

ID or keywords:

Entry

Database: PDB / ID: 6i9u

Title

Crystal structure of the halohydrin dehalogenase HheG T123W mutant

Components

Putative oxidoreductase

Keywords

LYASE / halohydrin dehalogenase

Function / homology

Enoyl-(Acyl carrier protein) reductase / Short-chain dehydrogenase/reductase SDR / oxidoreductase activity / NAD(P)-binding domain superfamily / Putative oxidoreductase / Putative oxidoreductase

Function and homology information

Biological species

Ilumatobacter coccineus YM16-304 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.4 Å

Authors

Kluenemann, T. / Blankenfeldt, W. / Schallmey, A.

Funding support

Germany, 2items

Citation

Journal: Sci Rep / Year: 2019
Title: Position 123 of halohydrin dehalogenase HheG plays an important role in stability, activity, and enantioselectivity.
Authors: Solarczek, J. / Klunemann, T. / Brandt, F. / Schrepfer, P. / Wolter, M. / Jacob, C.R. / Blankenfeldt, W. / Schallmey, A.

History

Deposition	Nov 26, 2018	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Aug 21, 2019	Provider: repository / Type: Initial release
Revision 1.1	Jan 24, 2024	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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6i9u.cif.gz	1.3 MB	Display	PDBx/mmCIF format
PDB format	pdb6i9u.ent.gz	1.1 MB	Display	PDB format
PDBx/mmJSON format	6i9u.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6i9u_validation.pdf.gz	479.2 KB	Display	wwPDB validaton report
Full document	6i9u_full_validation.pdf.gz	496.2 KB	Display
Data in XML	6i9u_validation.xml.gz	86 KB	Display
Data in CIF	6i9u_validation.cif.gz	117.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/i9/6i9u ftp://data.pdbj.org/pub/pdb/validation_reports/i9/6i9u	HTTPS FTP

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Related structure data

Related structure data	6i9vC 6i9wC 5o30S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6i9w-d 5o30-4 6i9v-1 6i9v-2 5o30-3 5o30-2 5o30-1 6jha-1 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

Related structure data

6i9vC

6i9wC

5o30S

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#90 - Jun 2007 Fatty Acid Synthase similarity (1) #77 - May 2006 Glucose Oxidase similarity (1)

Deposited unit

A: Putative oxidoreductase

B: Putative oxidoreductase

C: Putative oxidoreductase

D: Putative oxidoreductase

E: Putative oxidoreductase

F: Putative oxidoreductase

G: Putative oxidoreductase

H: Putative oxidoreductase

I: Putative oxidoreductase

J: Putative oxidoreductase

274 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Putative oxidoreductase

B: Putative oxidoreductase

C: Putative oxidoreductase

D: Putative oxidoreductase

defined by author&software
110 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: Putative oxidoreductase

F: Putative oxidoreductase

E: Putative oxidoreductase

F: Putative oxidoreductase

defined by author&software
110 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

G: Putative oxidoreductase

H: Putative oxidoreductase

G: Putative oxidoreductase

H: Putative oxidoreductase

defined by author&software
110 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

I: Putative oxidoreductase

J: Putative oxidoreductase

I: Putative oxidoreductase

J: Putative oxidoreductase

defined by author&software
110 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	197.250, 197.250, 197.722
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	152
Space group name H-M	P3₁21

Components on special symmetry positions

ID	Model	Components
1	1	E-376- HOH

#1: Protein	Putative oxidoreductase Mass: 27426.084 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Ilumatobacter coccineus YM16-304 (bacteria) Gene: YM304_35350 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: M5A5Y8, UniProt: A0A6C7EF96*PLUS
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 428 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.7 Å³/Da / Density % sol: 66.77 %
Crystal grow	Temperature: 297 K / Method: vapor diffusion / Details: 18.3% Glycerol 11.1% PEG4000 0.1M Imidazol pH7.24

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

PETRA III, DESY

/ Beamline: P11 / Wavelength: 1.000025 Å

Detector

Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: May 28, 2018

Radiation

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

Radiation wavelength

Wavelength: 1.000025 Å / Relative weight: 1

Reflection

Resolution: 2.4→49.43 Å / Num. obs: 172835 / % possible obs: 100 % / Redundancy: 11.5 % / CC_1/2: 0.999 / R_merge(I) obs: 0.1 / R_pim(I) all: 0.031 / R_rim(I) all: 0.105 / Net I/σ(I): 16.4 / Num. measured all: 1980138 / Scaling rejects: 2

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. measured all	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Net I/σ(I) obs	% possible all
2.4-2.44	11.2	2.259	95653	8520	0.574	0.702	2.366	1.3	100
13.15-49.43	10.5	0.046	12070	1145	0.998	0.015	0.048	53.8	98.3

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Processing

Software

Name	Version	Classification
PHENIX		refinement
Aimless	0.7.1	data scaling
PDB_EXTRACT	3.24	data extraction
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5O30

5o30

Resolution: 2.4→49.342 Å / SU ML: 0.32 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 24.85 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2289	8501	4.92 %
R_work	0.2078	164182	-
obs	0.2089	172683	99.94 %

Solvent computation

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

Displacement parameters

B_iso max: 250.25 Å² / B_iso mean: 92.1317 Å² / B_iso min: 25.16 Å²

Refinement step

Cycle: final / Resolution: 2.4→49.342 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18938	0	0	428	19366
B_iso mean	-	-	-	75.28	-
Num. residues	-	-	-	-	2572

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / % reflection obs: 100 %

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work
2.4001-2.4273	0.3164	275	0.3303	5453
2.4273-2.4559	0.3247	247	0.3263	5429
2.4559-2.4858	0.3507	262	0.3269	5455
2.4858-2.5173	0.3261	251	0.3096	5456
2.5173-2.5504	0.285	267	0.2807	5439
2.5504-2.5854	0.2911	264	0.2668	5431
2.5854-2.6223	0.2979	306	0.2657	5370
2.6223-2.6614	0.2791	295	0.2462	5473
2.6614-2.703	0.2523	284	0.258	5428
2.703-2.7473	0.2776	273	0.2651	5445
2.7473-2.7947	0.2812	298	0.2594	5422
2.7947-2.8455	0.2897	311	0.2597	5411
2.8455-2.9002	0.3078	249	0.2574	5488
2.9002-2.9594	0.2799	321	0.254	5357
2.9594-3.0238	0.3061	285	0.2475	5472
3.0238-3.0941	0.2722	254	0.2396	5496
3.0941-3.1715	0.2508	284	0.2214	5448
3.1715-3.2572	0.2257	280	0.2225	5439
3.2572-3.353	0.2496	265	0.2431	5512
3.353-3.4612	0.2497	286	0.2227	5471
3.4612-3.5849	0.2358	293	0.2134	5467
3.5849-3.7284	0.2148	278	0.1993	5491
3.7284-3.898	0.2097	276	0.189	5455
3.898-4.1034	0.1876	270	0.1754	5531
4.1034-4.3604	0.1992	293	0.1736	5482
4.3604-4.6968	0.2024	278	0.1657	5540
4.6968-5.169	0.1917	270	0.1699	5535
5.169-5.9159	0.2201	327	0.1981	5497
5.9159-7.4493	0.2172	314	0.1945	5575
7.4493-49.342	0.1952	345	0.1795	5714

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	2.3667	-0.2223	0.7126	2.3212	-0.7415	2.5652	0.0672	0.1781	0.0412	-0.4706	-0.0919	-0.4565	-0.4011	0.7558	-0.0154	0.7045	-0.1883	0.0394	1.1609	-0.0423	0.3623	125.8054	50.2288	46.6669
2	2.2365	0.4622	1.0534	0.7181	0.5984	1.349	-0.0016	0.4805	0.1744	-0.4747	0.144	-0.4763	-0.8973	1.202	-0.2091	0.9823	-0.3012	0.1944	1.4814	-0.077	0.5544	127.5562	55.6779	38.131
3	3.9717	-3.4044	4.0703	6.7939	-3.8289	4.9191	0.3908	0.813	-0.1985	-1.3157	-0.0904	-0.3282	0.309	1.212	-0.2769	0.6881	-0.0183	0.1026	1.0602	-0.099	0.363	118.4605	43.0382	34.9198
4	0.8544	-0.3349	0.5813	1.2995	-0.9891	1.5748	-0.0096	0.1034	0.0739	0.1319	-0.0501	-0.0892	-0.6613	0.1916	0.0588	0.7391	-0.0331	0.0248	0.8283	-0.0206	0.307	106.72	55.9644	45.1068
5	1.8	-0.5356	0.4981	1.9167	2.043	2.8895	-0.0816	0.2637	0.257	-1.1347	0.1095	-0.3023	-0.8697	0.3911	0.0115	0.8035	-0.1345	0.0694	0.8691	-0.0058	0.2919	113.6803	56.2309	51.5598
6	3.5531	-2.463	1.9207	7.5158	4.4697	6.8331	0.2623	2.363	1.3563	-2.2268	0.2179	-1.1924	-1.4067	0.2784	-0.4692	1.8446	-0.3507	0.285	1.1859	0.0886	0.7546	117.7165	78.8957	53.59
7	1.5815	-0.3065	-0.1661	1.6244	-1.0401	1.0216	0.0582	-0.1228	0.2161	-0.0203	0.0638	-0.1866	-0.6896	0.6481	-0.1344	0.7555	-0.1803	0.0316	0.9221	-0.0337	0.3444	116.5662	56.8767	58.7616
8	3.8689	-1.4318	0.0813	4.3999	1.5363	5.151	0.0401	-0.1233	-0.2654	0.3522	0.3394	-0.4402	0.0755	1.2964	-0.3741	0.5873	-0.0158	-0.0737	1.1213	-0.1096	0.4022	125.214	46.6522	82.1456
9	1.0375	0.1705	-0.1093	1.0229	0.3381	2.6534	0.0095	-0.1541	0.0291	0.0551	0.0393	-0.0965	-0.3711	0.2683	-0.0479	0.6475	-0.0436	-0.0162	0.7964	-0.0211	0.3023	109.6827	54	79.4097
10	2.1835	1.4101	0.6054	4.3356	1.952	0.9277	0.0516	0.0723	-0.1943	0.2734	0.0639	-0.1235	-0.1858	0.3477	-0.0981	0.5307	-0.0187	-0.0119	0.8641	0.0167	0.34	111.6539	42.6693	66.8356
11	1.493	-0.2853	0.2169	1.1912	-1.3703	2.0701	0.141	0.0668	0.3668	0.434	-0.0421	0.2685	-1.0235	-0.9646	-0.0841	1.208	0.4939	0.1248	1.4762	0.0106	0.4894	72.3907	67.4912	82.1619
12	5.469	0.6307	-0.1306	0.5108	0.1614	0.0749	0.1259	-0.6462	-0.1349	0.7083	0.1366	0.3418	-0.56	-1.0347	-0.1652	0.9281	0.2714	0.1685	1.4757	0.08	0.4814	73.8596	54.8211	89.3195
13	1.2927	0.3481	0.5706	1.0799	0.2994	2.3065	-0.0115	-0.1233	0.0781	0.0264	0.0695	0.0362	-0.8126	-0.3532	-0.0593	0.7609	0.1086	0.0237	0.8694	0.0184	0.3198	90.8753	59.8604	79.2446
14	2.0138	0.651	-0.694	2.1295	-2.0391	2.0013	0.4443	-0.176	0.3082	1.0069	-0.3953	0.212	-0.945	-0.4236	-0.0332	1.1473	0.1555	0.1035	1.0622	0.0336	0.375	85.4934	64.3091	72.8852
15	3.7349	2.1159	0.3616	3.7545	-3.9231	6.698	-0.3124	-1.8225	1.1141	2.0288	0.2915	0.7699	-1.0113	0.321	0.0447	2.039	0.2857	0.161	1.0892	-0.0549	0.9026	92.5505	85.9489	70.5242
16	1.2626	0.339	0.1143	1.1934	-0.4792	0.6442	0.1094	0.0435	0.1712	0.039	-0.0023	0.147	-0.9046	-0.8345	-0.107	1.0561	0.3286	0.0656	1.1734	-0.018	0.4301	83.2543	66.0535	65.3689
17	2.7138	0.418	-1.1271	1.8836	-1.1111	2.4824	-0.0819	0.1566	0.0324	-0.1102	0.3974	0.6205	-0.5006	-1.4319	-0.3455	0.872	0.3392	-0.0172	1.556	0.1495	0.4992	70.4133	60.825	42.1334
18	0.8935	-0.8746	-0.9118	2.235	1.5983	1.4035	-0.0264	0.1144	0.4101	-0.5977	0.3859	0.1974	-0.9976	-1.192	-0.2505	1.2352	0.3751	-0.0377	1.324	0.1711	0.4878	79.0741	70.7998	34.6565
19	0.9356	-0.5727	0.1386	1.7413	-0.9248	1.2452	0.0558	0.0681	0.0522	0.0409	0.0373	0.0992	-0.5646	-0.3234	-0.0757	0.7548	0.1334	0.0109	0.874	0.011	0.3345	90.4597	58.3166	45.0425
20	0.9922	-0.4476	-0.4424	3.0151	-1.8524	1.6965	-0.0075	0.1736	-0.0703	-0.7398	0.0419	0.2236	-0.6707	-0.3959	-0.0417	0.9103	0.2016	-0.0333	1.0347	-0.0039	0.3406	83.5932	57.7487	51.4927
21	2.4552	1.7911	-2.8298	2.4731	0.239	7.86	-0.2119	1.6076	-0.1419	-1.7831	0.5125	1.0881	-0.1437	-0.5962	-0.3434	0.87	-0.0269	-0.1592	1.3007	0.0584	0.7764	79.2745	35.0855	53.5988
22	1.3359	-0.2304	0.2407	1.0093	0.4009	0.8909	0.0114	0.0203	0.0116	0.2038	0.1278	0.1794	-0.753	-0.7606	-0.1478	0.7545	0.2246	0.0435	1.1095	0.0452	0.3974	80.7692	57.167	58.7569
23	2.6837	0.1918	0.5991	6.5715	-1.0344	4.1946	-0.0228	0.7338	-0.2342	-0.8013	0.0084	-0.66	0.2872	0.3821	-0.0035	0.3938	-0.0366	0.1049	1.0714	-0.045	0.4994	121.114	3.5116	36.5832
24	0.6209	-0.1496	0.1128	1.3344	-0.4309	0.7624	-0.0601	0.1534	0.091	-0.188	-0.0078	-0.3623	0.0287	0.186	0.0684	0.327	-0.0151	0.0398	0.8843	-0.008	0.526	122.1758	3.7862	54.1136
25	0.9587	1.9301	0.0168	4.3594	-0.0914	1.1689	-0.0873	0.1979	-0.0866	-0.2471	0.0117	-0.3314	0.1797	-0.0196	0.064	0.2968	-0.0131	0.0195	0.8408	-0.0246	0.4096	109.2517	-3.561	48.6729
26	4.8595	-0.7081	-0.4638	5.0803	-0.1615	4.6208	-0.0651	0.8022	0.4576	-0.585	-0.0004	0.4666	-0.373	-0.4922	0.0778	0.3696	-0.0205	-0.1418	1.0477	0.0889	0.5613	84.1101	11.5473	38.8237
27	0.8568	-0.2651	-0.5024	0.9644	0.1586	0.665	-0.0404	0.1833	0.0194	-0.1684	-0.0161	0.2908	-0.082	-0.2895	0.0711	0.3289	-0.0223	-0.0649	0.9275	-0.0092	0.5424	83.1622	2.5978	53.7364
28	0.6962	1.7973	0.9618	5.7732	1.9701	2.0133	0.0145	0.0876	0.0825	-0.0527	-0.199	0.4335	-0.1392	-0.0896	0.1902	0.273	0.0015	-0.0081	0.8646	0.0288	0.476	96.0147	12.3839	52.9776
29	5.7928	-0.4093	0.6517	0.2078	-0.0412	1.7188	-0.1571	0.2556	1.683	-0.1223	0.2327	-0.0143	-0.4394	0.1161	-0.1044	0.3959	0.0255	-0.277	1.3042	0.3421	2.0977	52.3459	27.1436	57.9549
30	0.7153	-0.8201	1.3675	1.0933	-1.4394	2.7092	-0.4029	0.9199	1.382	-0.3246	0.1212	0.0648	-0.5595	0.0286	0.3003	0.5837	-0.1044	-0.1909	1.3673	0.4042	1.8595	60.9856	25.5413	52.256
31	5.5647	-3.3228	-0.0868	2.0956	0.4031	1.2601	-0.3338	-0.0732	1.2838	0.3007	0.1945	-0.2894	-0.5513	0.69	0.1267	0.503	-0.0224	-0.1672	1.1388	-0.0412	1.5342	64.6315	23.2992	68.1111
32	2.4411	0.471	-0.2077	0.373	-0.5051	0.8079	-0.1006	0.8067	0.9445	-0.2011	0.0819	-0.1414	-0.0285	-0.1695	0.0155	0.326	-0.0016	-0.0866	1.0414	0.0374	1.1605	56.0372	9.3103	58.7697
33	3.4416	-0.2734	0.2861	1.9883	0.268	1.2821	-0.1537	-0.1185	0.8635	-0.0628	-0.0714	0.0889	-0.2435	-0.3448	0.2069	0.2986	0.0004	-0.0517	1.0316	-0.0255	1.0488	52.1966	9.2846	65.6338
34	0.855	1.4145	0.8257	2.4615	1.4561	0.8663	-0.1316	2.6419	-0.0413	-0.8753	0.7237	-0.919	-0.3495	0.6718	-0.552	0.628	-0.2621	-0.0596	2.7093	0.2334	1.2424	47.5626	8.0893	40.7242
35	0.9646	0.4322	-0.2986	1.3058	-0.3512	0.8481	-0.2324	0.7503	1.4876	-0.3332	0.1058	0.1144	-0.2301	-0.1312	0.0783	0.3927	-0.0153	-0.1143	1.3084	0.2538	1.6822	40.4153	15.1391	56.7178
36	5.9261	-0.7344	0.85	0.5176	0.6404	1.419	-0.0862	-0.0372	0.787	-0.0769	-0.2483	-0.1231	-0.2318	-0.4514	0.3069	0.4452	-0.0088	-0.1492	1.422	0.2131	2.1014	19.807	24.7164	59.2862
37	0.7659	0.9745	0.4621	1.2468	0.5781	0.2732	-0.2822	0.1359	1.7865	0.1073	-0.1	0.0942	-0.474	-0.193	0.321	0.4802	0.0646	-0.2741	1.2675	0.0826	2.5598	16.2522	29.0168	62.4118
38	0.5195	-0.1522	-0.4172	0.0444	0.1208	0.3355	-0.1442	0.538	0.4967	-0.188	-0.2877	-0.1104	-0.2103	-0.2945	0.2777	0.3361	0.1432	-0.2134	1.5777	0.3413	1.6737	9.8929	20.1801	51.7656
39	2.4021	-0.2559	0.2166	0.7942	0.4076	0.2655	-0.1436	-0.333	1.1236	0.0471	0.198	0.1498	-0.1375	-0.0443	-0.0845	0.2766	-0.0065	-0.0121	1.4833	0.071	1.3554	17.9562	10.4386	68.5915
40	2.7173	-0.4699	-0.0631	1.2794	-0.2888	1.4103	-0.0732	-0.0592	0.885	-0.0946	0.1563	0.2056	-0.2142	0.0186	-0.0506	0.3274	0.0282	-0.0732	1.3121	0.0177	1.2179	20.4192	7.3687	63.3013
41	4.2379	-0.044	0.8243	1.4496	-0.5252	0.3448	-0.1854	-0.1132	1.1422	0.0938	0.1807	0.359	-0.4013	-0.4334	0.0177	0.2478	0.0509	-0.1173	1.3453	0.0911	1.5536	26.3057	14.9431	64.996
42	0.3429	-0.3684	-0.7687	5.0355	-2.3668	5.2605	-0.3075	-0.2468	-0.1443	0.3125	0.2368	2.1511	-0.68	-2.0834	0.0618	0.7734	0.225	0.0149	1.8505	-0.6616	1.8758	28.4552	19.4199	87.3598
43	1.3821	-1.5231	-0.4224	2.016	0.0855	0.74	-0.199	0.0818	1.7067	0.133	0.2963	-0.0023	-0.2585	0.1816	-0.0998	0.3613	0.0074	-0.0708	1.2802	0.0167	1.7513	33.5166	17.8856	65.618
44	3.0096	2.2943	-1.5753	3.5228	-1.7506	2.1498	-0.116	-0.1457	-0.7226	0.1852	-0.1801	-0.648	0.4022	0.0763	0.1666	1.377	-0.7432	-0.5494	0.7033	0.5286	1.9004	24.6462	-1.9267	16.5002
45	0.2506	0.2759	-0.5005	2.0729	-0.952	1.4268	0.0089	-0.4768	-0.5848	0.9306	-0.584	-0.9194	0.0841	0.4447	0.3964	1.6058	-0.7897	-0.521	0.7652	0.543	1.6727	17.4143	-5.3608	19.879
46	0.9258	0.5862	-0.2222	1.8357	-0.2317	0.0606	-0.0526	-0.1325	-0.5072	0.0502	-0.2128	-0.6411	-0.0196	0.1461	0.1624	1.2524	-0.6252	-0.1541	0.5693	0.1401	1.1294	14.1196	3.064	4.4
47	1.6865	0.8634	-0.2246	1.9259	-0.2819	1.112	0.3383	-0.5227	-0.6567	0.2365	-0.2274	-0.5123	0.0738	0.1306	-0.1187	1.1131	-0.4319	-0.1347	0.6636	0.1529	1.1383	10.8709	6.4884	6.4601
48	1.3368	0.9342	0.1965	4.0025	0.7081	0.1267	0.0419	-0.2437	-0.266	0.6051	-0.2429	0.2428	0.165	-0.0359	0.1598	1.0749	-0.4856	-0.1076	0.5397	0.1366	1.0237	9.5721	13.1366	6.1468
49	2.9132	3.0508	-0.1956	5.3354	-0.7682	2.3652	0.0923	-0.2802	-0.7384	0.1495	-0.2182	-1.2638	0.8137	-0.0017	0.0601	1.0902	-0.6041	-0.2184	0.5645	0.2679	1.4053	21.1525	8.8378	7.1097
50	5.7797	-1.5654	1.6947	0.8338	-1.7405	5.0194	0.3852	0.4373	-1.4877	-1.0223	0.2892	-0.4463	1.8592	0.0509	-0.6087	1.4271	-0.1527	0.3317	0.6999	-0.0659	2.482	34.1033	4.0145	-9.4969
51	0.1588	-0.4937	0.1321	2.3363	-1.0133	1.1833	0.4353	-0.4255	-0.6556	0.5063	-0.4469	-1.23	0.2655	0.2388	0.0648	1.2271	-0.457	-0.3274	0.6856	0.2724	1.5509	26.1983	14.2571	8.6846
52	2.496	1.9007	-0.4641	2.037	0.2859	0.8677	0.0951	-0.2098	-0.6329	0.2517	-0.0306	-0.6473	0.1998	0.0676	-0.0644	1.3429	-0.802	-0.5269	0.7954	0.3932	1.4906	38.7723	30.6565	17.9943
53	3.3326	2.343	-1.4383	3.3714	-2.1377	1.3582	0.4458	-0.7397	-0.2748	0.938	-0.4458	-0.4062	-0.0817	0.2683	0.0978	1.5397	-0.8537	-0.5754	1.0219	0.5934	1.2752	37.3995	33.2907	24.1215
54	0.4228	-0.3742	-0.3111	0.3407	0.2837	0.2386	0.4632	-1.2986	-0.7799	1.3551	-0.6211	-0.8645	-0.1396	0.5661	0.139	1.5342	-0.7782	-0.6235	1.2571	0.7014	1.4095	42.8576	35.3357	22.829
55	0.3844	-0.6606	0.3394	1.7019	-0.6195	0.304	0.3745	-0.4359	-0.8308	0.2622	-0.359	-1.5419	0.1954	0.4309	0.0054	1.0058	-0.4527	-0.2996	0.8092	0.3069	1.6399	47.2537	37.4579	9.9073
56	2.025	0.7538	-0.1013	3.6065	-0.0805	1.0546	0.1685	-0.2744	-0.3924	0.6558	-0.3436	-0.4917	0.0998	0.0444	0.1411	0.9198	-0.3984	-0.1209	0.5524	0.119	0.8722	27.514	37.1504	6.3391
57	4.1068	1.594	-1.0886	2.6076	-1.8435	1.3211	0.7589	-0.9684	0.2569	0.7033	-0.4089	-0.7527	-0.2823	0.2946	-0.3626	1.2367	-0.5451	-0.1395	0.6502	0.1734	1.0913	26.8818	30.09	12.5507
58	3.9831	-2.2539	4.1419	1.8185	-2.0097	4.5188	-0.7045	-0.4326	1.9016	-0.045	0.1637	-0.5307	-1.8196	1.0589	0.5118	1.9138	-0.8576	0.171	1.6049	-0.1936	1.2257	11.194	36.6653	27.9975
59	2.0945	1.7574	-0.1438	4.0881	0.0552	1.388	0.3014	-0.5473	0.1179	0.8415	-0.424	-0.2215	0.3962	-0.2712	-0.0985	1.578	-0.8654	-0.4324	0.852	0.4085	1.0182	23.0784	24.5748	20.9925
60	0.8808	-0.3584	0.1963	3.0123	0.1163	0.9671	0.0853	-0.4003	-1.2901	0.7284	-0.2822	-0.5224	0.2294	0.0819	0.1993	1.0917	-0.4054	-0.3287	0.6054	0.2495	1.2642	25.1752	22.0469	9.88

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 6 through 37 )	A	6 - 37
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 38 through 76 )	A	38 - 76
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 77 through 91 )	A	77 - 91
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 92 through 182 )	A	92 - 182
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 183 through 206 )	A	183 - 206
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 207 through 222 )	A	207 - 222
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 223 through 262 )	A	223 - 262
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 5 through 76 )	B	5 - 76
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 77 through 206 )	B	77 - 206
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 207 through 262 )	B	207 - 262
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 6 through 76 )	C	6 - 76
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 77 through 91 )	C	77 - 91
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 92 through 182 )	C	92 - 182
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 183 through 207 )	C	183 - 207
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 208 through 222 )	C	208 - 222
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 223 through 262 )	C	223 - 262
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 6 through 76 )	D	6 - 76
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 77 through 91 )	D	77 - 91
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 92 through 182 )	D	92 - 182
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 183 through 206 )	D	183 - 206
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 207 through 222 )	D	207 - 222
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 223 through 262 )	D	223 - 262
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 6 through 61 )	E	6 - 61
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 62 through 182 )	E	62 - 182
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 183 through 262 )	E	183 - 262
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 5 through 61 )	F	5 - 61
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 62 through 182 )	F	62 - 182
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 183 through 262 )	F	183 - 262
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 6 through 37 )	G	6 - 37
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 38 through 76 )	G	38 - 76
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 77 through 90 )	G	77 - 90
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 91 through 113 )	G	91 - 113
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 114 through 195 )	G	114 - 195
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 196 through 220 )	G	196 - 220
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 221 through 262 )	G	221 - 262
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 6 through 19 )	H	6 - 19
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 20 through 76 )	H	20 - 76
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 77 through 91 )	H	77 - 91
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 92 through 113 )	H	92 - 113
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 114 through 182 )	H	114 - 182
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 183 through 206 )	H	183 - 206
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 207 through 222 )	H	207 - 222
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 223 through 262 )	H	223 - 262
44	X-RAY DIFFRACTION	44	chain 'I' and (resid 6 through 51 )	I	6 - 51
45	X-RAY DIFFRACTION	45	chain 'I' and (resid 52 through 90 )	I	52 - 90
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 91 through 113 )	I	91 - 113
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 114 through 162 )	I	114 - 162
48	X-RAY DIFFRACTION	48	chain 'I' and (resid 163 through 184 )	I	163 - 184
49	X-RAY DIFFRACTION	49	chain 'I' and (resid 185 through 206 )	I	185 - 206
50	X-RAY DIFFRACTION	50	chain 'I' and (resid 207 through 222 )	I	207 - 222
51	X-RAY DIFFRACTION	51	chain 'I' and (resid 223 through 262 )	I	223 - 262
52	X-RAY DIFFRACTION	52	chain 'J' and (resid 6 through 19 )	J	6 - 19
53	X-RAY DIFFRACTION	53	chain 'J' and (resid 20 through 51 )	J	20 - 51
54	X-RAY DIFFRACTION	54	chain 'J' and (resid 52 through 76 )	J	52 - 76
55	X-RAY DIFFRACTION	55	chain 'J' and (resid 77 through 91 )	J	77 - 91
56	X-RAY DIFFRACTION	56	chain 'J' and (resid 92 through 182 )	J	92 - 182
57	X-RAY DIFFRACTION	57	chain 'J' and (resid 183 through 206 )	J	183 - 206
58	X-RAY DIFFRACTION	58	chain 'J' and (resid 207 through 222 )	J	207 - 222
59	X-RAY DIFFRACTION	59	chain 'J' and (resid 223 through 242 )	J	223 - 242
60	X-RAY DIFFRACTION	60	chain 'J' and (resid 243 through 262 )	J	243 - 262

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