PDB-7qy3: Crystal structure of the halohydrin dehalogenase HheG D114C mutan...

ID or keywords:

Entry

Database: PDB / ID: 7qy3

Title

Crystal structure of the halohydrin dehalogenase HheG D114C mutant cross-linked with BMOE

Components

Putative oxidoreductase

Keywords

LYASE / halohydrin dehalogenase / BMOE / cross-linked enzyme crystals / CLEC / HheG / Ilumatobacter coccineus

Function / homology

Enoyl-(Acyl carrier protein) reductase / Short-chain dehydrogenase/reductase SDR / NAD(P)-binding domain superfamily / 1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione) / Putative oxidoreductase

Function and homology information

Biological species

Ilumatobacter coccineus YM16-304 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.72 Å

Authors

Henke, S. / Blankenfeldt, W. / Schallmey, A.

Funding support

Germany, 2items

Citation

Journal: Chemcatchem / Year: 2022
Title: Biocatalytically active and stable cross-linked enzyme crystals of halohydrin dehalogenase HheG by protein engineering
Authors: Staar, M. / Henke, S. / Blankenfeldt, W. / Schallmey, A.

History

Deposition	Jan 27, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 9, 2022	Provider: repository / Type: Initial release
Revision 1.1	Jan 31, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	7qy3.cif.gz	930.4 KB	Display	PDBx/mmCIF format
PDB format	pdb7qy3.ent.gz	781.7 KB	Display	PDB format
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Validation report

Summary document	7qy3_validation.pdf.gz	2.6 MB	Display	wwPDB validaton report
Full document	7qy3_full_validation.pdf.gz	2.6 MB	Display
Data in XML	7qy3_validation.xml.gz	86.5 KB	Display
Data in CIF	7qy3_validation.cif.gz	117.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qy/7qy3 ftp://data.pdbj.org/pub/pdb/validation_reports/qy/7qy3	HTTPS FTP

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Related structure data

Related structure data	5o30S S: Starting model for refinement
Similar structure data	5o30-1 5o30-3 7qy3-4 7qy3-3 5o30-4 7qy3-2 6i9u-3 6i9v-1 6i9u-4 6i9u-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 - HomologyF&H Search

Related structure data

5o30S

S: Starting model for refinement

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

hetero molecules

303 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

hetero molecules

defined by author
Evidence: homology
121 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: Putative oxidoreductase

F: Putative oxidoreductase

hetero molecules

E: Putative oxidoreductase

F: Putative oxidoreductase

hetero molecules

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

3

G: Putative oxidoreductase

H: Putative oxidoreductase

hetero molecules

G: Putative oxidoreductase

H: Putative oxidoreductase

hetero molecules

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

4

I: Putative oxidoreductase

J: Putative oxidoreductase

hetero molecules

I: Putative oxidoreductase

J: Putative oxidoreductase

hetero molecules

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

Unit cell

Length a, b, c (Å)	195.080, 195.080, 195.064
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	152
Space group name H-M	P3₁21

#1: Protein	Putative oxidoreductase Mass: 29903.850 Da / Num. of mol.: 10 / Mutation: D114C Source method: isolated from a genetically manipulated source Source: (gene. exp.) Ilumatobacter coccineus YM16-304 (bacteria) Strain: NBRC 103263 / KCTC 29153 / YM16-304 / Gene: YM304_35350 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A6C7EF96
#2: Chemical	ChemComp-ME7 / 1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione) Mass: 220.182 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₁₀H₈N₂O₄ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	... ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 31 / Source method: obtained synthetically / Formula: SO₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 156 / Source method: isolated from a natural source / Formula: H₂O
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: 3.38 Å³/Da / Density % sol: 63.6 %
Crystal grow	Temperature: 277.15 K / Method: vapor diffusion, sitting drop / Details: 46 mM HEPES pH 7.34, 5.33 % (w/v) PEG 8000

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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: 0.976254 Å

Detector

Type: DECTRIS EIGER2 S 16M / Detector: PIXEL / Date: Jul 6, 2021

Radiation

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

Radiation wavelength

Wavelength: 0.976254 Å / Relative weight: 1

Reflection

Resolution: 2.72→168.94 Å / Num. obs: 114438 / % possible obs: 100 % / Redundancy: 20.9 % / B_iso Wilson estimate: 57.35 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.177 / R_pim(I) all: 0.039 / R_rim(I) all: 0.181 / Net I/σ(I): 15.6 / Num. measured all: 2388880 / Scaling rejects: 5

Reflection shell

Diffraction-ID: 1 / % possible all: 100

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
2.72-2.87	19.5	1.378	323556	16607	0.86	0.318	1.415	2.6
8.62-168.94	20.5	0.051	79121	3868	0.999	0.011	0.052	50.8

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Processing

Software

Name	Version	Classification
PHENIX	1.20-4459	refinement
XDS		data reduction
Aimless	0.7.4	data scaling
PDB_EXTRACT	3.27	data extraction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5o30

5o30

Resolution: 2.72→56.31 Å / SU ML: 0.37 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 26.26 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2518	5775	5.05 %
R_work	0.2113	108558	-
obs	0.2133	114333	99.94 %

Solvent computation

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

Displacement parameters

B_iso max: 193.46 Å² / B_iso mean: 70.618 Å² / B_iso min: 23.33 Å²

Refinement step

Cycle: final / Resolution: 2.72→56.31 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18587	0	235	156	18978
B_iso mean	-	-	101.54	56.05	-
Num. residues	-	-	-	-	2567

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.72-2.76	0.3306	210	0.2699	3554	3764	100
2.76-2.79	0.2805	214	0.2656	3618	3832	100
2.79-2.82	0.2904	166	0.2588	3572	3738	100
2.82-2.86	0.3073	208	0.2617	3545	3753	100
2.86-2.9	0.3954	206	0.312	3557	3763	100
2.9-2.94	0.297	169	0.2813	3687	3856	100
2.94-2.98	0.3457	180	0.2874	3513	3693	100
2.98-3.02	0.3213	244	0.2794	3570	3814	100
3.02-3.07	0.31	173	0.26	3671	3844	100
3.07-3.12	0.3131	178	0.2553	3547	3725	100
3.12-3.17	0.2676	170	0.2468	3646	3816	100
3.17-3.23	0.2915	171	0.2452	3595	3766	100
3.23-3.29	0.3019	203	0.2497	3542	3745	100
3.29-3.36	0.2527	205	0.2315	3594	3799	100
3.36-3.43	0.2807	217	0.2386	3603	3820	100
3.43-3.51	0.275	205	0.2452	3594	3799	100
3.51-3.6	0.3107	169	0.2489	3603	3772	100
3.6-3.7	0.2973	190	0.2379	3649	3839	100
3.7-3.81	0.2812	187	0.2249	3619	3806	100
3.81-3.93	0.2715	193	0.2004	3626	3819	100
3.93-4.07	0.2058	178	0.1859	3607	3785	100
4.07-4.23	0.1964	198	0.1757	3642	3840	100
4.23-4.42	0.2023	194	0.1796	3579	3773	100
4.43-4.66	0.209	178	0.1711	3663	3841	100
4.66-4.95	0.2031	159	0.1654	3677	3836	100
4.95-5.33	0.206	195	0.1848	3622	3817	100
5.33-5.87	0.2474	193	0.2158	3722	3915	100
5.87-6.71	0.2529	211	0.217	3640	3851	100
6.72-8.46	0.1764	185	0.1829	3707	3892	100
8.46-56.31	0.2452	226	0.1685	3794	4020	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	0.0027	-0.0009	0.0046	0.0097	-0.0189	0.036	-0.0254	-0.0312	0.0305	0.0087	0.0976	0.0987	-0.0688	-0.1855	0.0278	0.4903	0.2914	0.0277	1.0384	0.1619	0.2386	-125.5117	60.2198	-55.349
2	0.0022	-0.0019	0.0037	0.0011	-0.0031	0.0062	0.0171	-0.0069	0.001	-0.0433	0.0496	0.0054	-0.0067	0.0017	0	0.6864	0.1951	0.012	0.7271	0.1119	0.272	-116.3844	69.6682	-63.165
3	0.1149	0.0168	0.0233	0.0642	-0.005	0.0878	0.0688	0.0717	-0.0149	0.0111	0.0312	0.0326	-0.3001	-0.0815	0.2716	0.4171	0.1989	0.0163	0.5485	0.0369	0.0991	-105.8682	57.7543	-52.6992
4	0.0989	0.0052	-0.0052	0.1036	0.0111	0.012	0.1001	0.0205	0.0254	-0.0046	0.057	-0.0061	-0.1569	-0.0345	0.0035	0.5993	0.147	0.0229	0.6402	0.0215	0.2358	-112.7655	56.8824	-46.2619
5	0.0648	0.0341	0.0017	0.0227	-0.0054	0.0169	0.0447	0.0163	-0.1712	0.0442	0.0245	-0.0228	-0.2007	-0.1837	-0	0.383	0.1315	-0.021	0.7638	0.022	0.3388	-115.6389	50.6412	-40.2753
6	0.0165	-0.0221	-0.0286	0.0666	0.0613	0.0594	-0.0216	0.0713	-0.0167	0.0651	0.1407	-0.083	0.0519	0.2224	0.0397	0.2905	0.021	-0.0053	0.9232	-0.1033	0.288	-71.2258	45.8444	-16.2509
7	0.0134	0.017	-0.0003	0.0365	-0.0195	0.025	0.044	-0.0005	-0.0148	0.0101	0.0118	-0.0026	0.0122	-0.018	0.0187	0.4573	-0.1201	-0.0839	0.687	-0.0873	0.2315	-74.4918	58.5657	-8.459
8	0.0941	-0.0596	0.0564	0.1374	0.0143	0.1651	0.0281	-0.1124	-0.015	0.0441	0.1085	-0.0345	-0.1696	0.106	0.2625	0.2649	-0.0761	-0.0181	0.5216	-0.0102	0.0656	-89.5438	53.4479	-18.9292
9	0.2703	-0.1958	-0.0009	0.1639	0.0143	0.0195	0.0568	-0.0039	-0.1148	0.0461	-0.003	0.066	-0.1171	0.244	0.0059	0.3165	-0.0218	-0.0199	0.4862	-0.0132	0.1698	-84.608	43.9225	-29.4175
10	0.0002	-0.0008	0.0006	0.0028	0.002	0.0018	0.0192	0.0221	0.0046	-0.0263	-0.0127	0.039	-0.0274	-0.055	0.0271	0.5973	0.3757	0.1078	0.8635	0.0019	0.2907	-124.7181	63.3558	-20.8615
11	0.0011	-0.0007	-0.0013	0.0001	0.0009	0.0034	-0.0315	0.01	0.0183	0.0351	-0.0041	0.0068	-0.0128	-0.0303	-0.0001	0.9049	0.4475	0.1624	0.8423	0.0309	0.4208	-123.5158	73.887	-13.1018
12	0.0669	0.0401	0.002	0.0993	-0.0576	0.25	0.0962	-0.1318	0.0071	0.1539	0.0455	0.1178	-0.4218	-0.2059	0.3142	0.4504	0.1613	0.0906	0.6577	0.0111	-0.0084	-109.3512	58.8672	-16.5648
13	0.1893	-0.0042	0.0226	0.0737	0.0028	0.0046	0.026	-0.0011	-0.0774	-0.0036	0.0091	0.0226	-0.0063	-0.054	0.023	0.527	0.1901	0.0505	0.595	0.0115	0.201	-110.8948	63.2843	-25.3573
14	0.0007	0.0006	-0.0018	0.0019	-0.0017	0.0029	0.0054	-0.0113	0.0165	-0.0228	0.001	0.0002	0.0037	0.0051	-0	1.0657	0.1247	0.0989	0.8302	-0.081	0.8487	-104.1246	84.3568	-28.341
15	0.0042	-0.0095	-0.0029	0.0314	0.0065	0.0035	0.0029	0.0077	0.0129	-0.027	0.0513	-0.02	-0.0993	-0.081	0.0153	0.5723	0.3114	0.0587	0.605	-0.0092	0.2088	-112.9819	65.0104	-32.4719
16	0.0541	0.0054	-0.0275	0.017	0.0088	0.0217	-0.0211	-0.0732	-0.0442	-0.0705	0.0097	-0.0969	-0.0634	0.1443	0.0088	0.439	-0.1954	0.0742	0.8908	-0.0283	0.2653	-70.2624	52.773	-53.557
17	0.0217	0.0123	0.052	0.1283	0.0073	0.138	0.0896	0.0613	0.0027	-0.0999	0.0651	-0.0755	-0.3419	0.2209	0.3196	0.3658	-0.0308	0.0945	0.6055	-0.0093	0.0696	-84.0803	52.6306	-55.1284
18	0.1275	-0.0127	0.031	0.0846	-0.0285	0.0186	0.0751	0.019	0.0202	-0.0091	0.0881	0.0084	-0.2817	0.1579	0.1191	0.4425	-0.1371	0.0764	0.5397	-0.0165	0.1651	-80.3065	60.0035	-42.0808
19	0.0005	0.0002	-0.0003	0.0044	0.0072	0.0181	-0.0509	0.1241	0.1308	-0.082	0.0161	0.0786	-0.0288	0.0276	0.0169	0.148	0.0148	-0.0977	0.7243	0.0725	0.4901	-113.3644	10.6752	-58.6432
20	0.0279	0.0087	0.0007	0.0059	-0.0002	0.0001	-0.0134	-0.0161	-0.0008	0.003	-0.0172	0.034	-0.0053	-0.0181	-0.0156	0.2	-0.0744	-0.1314	0.6686	-0.051	0.6105	-121.1578	-2.0494	-55.5861
21	0.0665	-0.0111	-0.0192	0.0219	-0.0166	0.0316	-0.0573	0.0762	0.0248	-0.0766	-0.0198	0.0971	-0.0073	-0.0734	-0.2314	-0.062	0.0167	-0.0749	0.5749	-0.0356	0.4301	-105.6789	7.3234	-42.8088
22	0.0241	-0.0081	-0.02	0.0306	-0.0134	0.0365	0.0155	-0.1499	0.073	0.0929	0.0415	-0.1172	0.012	0.0066	0.0858	0.1758	0.0243	-0.0975	0.765	-0.0532	0.4197	-74.3089	-4.5826	-4.5433
23	0.0014	-0.0017	0.0001	0.0039	0.0009	0.0006	0.0216	-0.0029	-0.0156	0.006	0.0128	-0.0523	0.0096	-0.0026	0.0127	0.1701	0.0973	-0.0536	0.6058	0.026	0.5727	-66.4386	-13.6323	-13.9655
24	0.035	-0.0181	0.0058	0.0102	-0.0103	0.0092	-0.0151	-0.0203	-0.0267	0.0298	-0.0118	-0.1305	0.0284	0.0765	-0.0484	-0.0261	0.0132	-0.0426	0.5466	-0.0212	0.3997	-76.9259	-1.6005	-24.2318
25	0.0863	-0.0408	0.0297	0.0275	-0.0257	0.0473	-0.0358	-0.0358	-0.0302	0.031	-0.0495	-0.045	-0.0235	0.0043	-0.1373	0.0973	0.0082	-0.0397	0.5137	-0.0723	0.328	-87.4852	3.6329	-15.1988
26	0.0136	0.0046	0.0031	0.0015	0.0016	0.0006	0.0271	0.0087	-0.0438	-0.0076	0.0202	-0.0134	0.0233	-0.005	0.0034	0.2482	-0.0741	0.0309	0.7835	-0.3528	0.8769	-45.5201	-17.8497	-50.7002
27	0.0037	0.0037	0.0014	0.0042	0.0029	0.0007	-0.022	0.0011	0.0156	-0.0408	-0.0088	0.0131	0.0466	0.0367	-0	0.3782	-0.0941	0.1917	0.9899	-0.4063	1.0351	-42.495	-19.7193	-54.1301
28	0.0016	0.0011	0.001	0.0005	0.0009	0.0004	-0.0044	0.0032	-0.0098	-0.0315	0.0024	-0.0045	0.0046	-0.0288	-0	0.4967	-0.2243	0.0255	1.0091	-0.2302	0.6028	-51.8085	-13.7616	-60.9537
29	0.0033	-0.0099	0.005	0.0471	-0.0182	0.0076	-0.0235	0.0214	-0.0437	-0.0348	0.0145	-0.0245	0.0297	-0.0167	0.0131	0.2684	-0.1419	0.1759	0.6928	-0.2859	0.6725	-53.6182	-17.6073	-50.2669
30	0.2556	0.0603	-0.0172	0.0487	-0.0843	0.1721	-0.0854	0.2058	-0.1851	-0.0163	-0.2	-0.01	0.0745	-0.0358	-0.5329	-0.2993	-0.0641	0.0288	0.5852	-0.2426	0.8398	-47.2017	-7.2946	-39.3074
31	0.0001	-0.0008	-0.0017	0.0062	0.01	0.0186	-0.0547	0.0179	-0.0599	0.014	-0.0189	0.023	0.03	0.0134	-0.004	0.1649	0.0619	0.0544	0.5221	-0.1193	0.7461	-37.9562	-16.4929	-35.66
32	0.0017	0.0003	0.0002	-0.0004	-0.0001	-0.0002	0.0006	0.0017	-0.004	-0.0373	-0.0079	0.0138	-0.0007	0.0064	-0	0.3252	0.0302	-0.1266	0.851	-0.0414	0.7283	-40.6794	2.7352	-56.4765
33	0.0003	-0.0028	-0.0075	0.0255	0.0681	0.1863	0.0025	0.0965	-0.0673	-0.042	0.0005	0.0144	-0.0875	0.0236	-0.0134	0.2996	-0.0738	0.0392	1.044	-0.2162	0.7839	-33.0621	-3.0902	-54.9901
34	0.0162	-0.0015	-0.0026	0.0011	0.0025	0.0099	-0.0206	0.0383	-0.0811	-0.0176	0.0008	-0.0211	0.0145	0.0508	-0.0008	0.204	-0.0097	0.034	0.7021	-0.2033	0.8314	-31.5619	-10.4819	-42.2052
35	0.0202	-0.0026	0.0144	-0	-0.0002	0.0079	-0.0362	-0.0426	0.0556	0.0284	-0.0204	-0.0162	-0.052	-0.0236	-0.0144	0.1978	-0.0532	-0.1357	0.9445	-0.4755	1.0839	-9.054	21.9701	-15.3849
36	0.0056	0.0007	0.002	0.0011	0.0029	0.0016	-0.0025	0.0066	0.0086	-0.0044	-0.0322	-0.015	-0.0055	0.0174	-0	0.3544	0.0723	-0.1323	1.058	-0.2637	0.918	-1.5987	9.4504	-11.7104
37	0.0983	-0.0185	0.029	0.0302	-0.0188	0.0113	-0.0759	-0.1347	0.1379	0.0492	0.0853	-0.1143	-0.0329	0.0824	-0.0304	-0.0062	-0.0058	-0.0575	0.9921	-0.2582	0.8549	-11.8414	6.3655	-27.3053
38	0.0146	0.0028	-0.0132	0.0103	0.0033	0.0171	-0.0447	-0.0418	-0.0089	0.0085	0.0248	0.0012	0.0048	0.0199	-0.0117	0.1421	-0.0165	-0.0131	0.7157	-0.1076	0.623	-19.5066	3.1686	-16.1457
39	0.0016	-0.0004	0.0003	0.0001	-0.0006	0.0002	0.0246	0.0113	0.0017	-0.0179	0.0089	0.0029	-0.0373	0.0039	0	0.4031	-0.0716	-0.0559	0.7112	-0.1027	0.944	-16.9395	24.2507	-35.0873
40	0.0142	-0.0058	-0.0026	0.0023	-0.0024	-0.001	-0.0153	-0.0713	0.0825	-0.0027	0.009	0.0449	-0.0327	-0.0078	-0.0059	0.1423	-0.0316	-0.0563	0.7581	-0.2122	0.9236	-25.0506	17.535	-27.4375
41	0.001	-0.0001	0.0004	0	-0.0001	-0.0006	-0.017	-0.0023	-0.0735	0.0104	0.0071	0.0216	0.0315	-0.0188	0.0136	0.2733	0.0926	0.1461	0.7095	0.0835	1.1759	-143.6664	-26.6035	-24.6902
42	0.0005	-0.0006	-0.001	-0.0006	-0.0005	0.0065	-0.0303	-0.0334	-0.0778	0.0254	0.0079	0.0264	0.0364	0.0053	0.0067	0.2339	0.1201	0.1835	0.7214	0.223	0.9295	-134.9153	-24.9644	-19.1545
43	0.0082	-0.0016	-0.0044	0.0002	0.0002	0.0014	-0.0043	0.005	0.0074	-0.0061	-0	0.0098	-0.0013	0.0142	-0.0004	0.1889	0.0025	0.156	0.5276	-0.0229	0.9011	-131.9414	-23.8013	-34.3221
44	0.1216	0.0225	-0.0017	0.0046	-0.0056	0.0572	-0.1241	-0.0809	-0.2603	-0.015	-0.0595	-0.0186	0.0458	-0.0649	-0.3096	-0.0995	0.0448	0.0475	0.627	-0.137	0.93	-141.9986	-7.5715	-29.6148
45	0.028	-0.0086	-0.0141	0.0237	-0.0046	0.0133	-0.0382	-0.0141	-0.0873	-0.0104	0.0378	0.0029	0.0171	-0.0071	-0.0197	0.1077	-0.0863	0.0525	0.7069	-0.0148	0.7337	-148.3891	-13.3484	-25.6741
46	0.0029	-0.0004	-0.0011	0.0005	-0.0011	0.0033	-0.0083	0.0107	-0.002	0.0112	0.0044	-0.0032	0.0159	-0.0127	0	0.833	0.0693	-0.001	1.0645	0.0676	0.9243	-151.0692	-6.5335	-3.9545
47	0.0191	0.0195	0.0038	0.027	0.0025	0.0057	-0.0453	-0.0386	-0.1074	0.014	0.0212	0.0264	0.0321	-0.0078	-0.0152	0.1164	0.0247	0.0755	0.6713	0.0626	0.9192	-155.4322	-15.2489	-23.6828
48	0.0062	0.0003	0.0015	0.0003	-0.0018	0.0014	-0.0021	0.0199	0.0223	-0.0058	-0.003	-0.0152	-0.0194	0.0106	0	0.4353	0.1059	-0.1466	0.8555	0.1462	1.1156	-175.4414	24.4008	-38.8031
49	0.0052	-0.0018	0.0003	0.0021	-0.0021	0.0018	0.0125	-0.0036	-0.0018	-0.0236	0.0244	-0.0194	-0.0443	0.0078	0.0002	0.5237	0.0277	-0.1563	0.8413	0.0827	1.2648	-172.4087	28.539	-39.6699
50	0.004	0.0082	-0.0086	0.0247	-0.0274	0.0283	-0.0245	0.0205	0.0294	0.0018	-0.0167	0.0177	-0.0475	-0.0351	0.0059	0.3006	0.1528	-0.1842	0.6624	-0.0126	1.1648	-182.2989	28.3398	-34.1117
51	0.0061	-0.0003	0.0013	0.0019	-0.0025	0.0009	-0.0503	-0.005	-0.0018	-0.0045	-0.032	-0.0028	0.0186	-0.0261	0.0001	0.3619	0.0502	-0.1239	0.8452	0.1625	0.9913	-185.8954	18.5207	-45.8832
52	0.0507	0.0009	-0.0149	0.0008	0.008	0.0494	-0.0864	-0.0022	0.1302	0.0012	0.0288	0.061	-0.03	-0.0045	-0.1295	0.0659	0.0842	-0.0496	0.9515	0.0066	1.049	-176.7881	9.209	-33.7295
53	0.0041	0.0061	-0.0002	0.0067	-0.0012	-0.0002	-0.0272	0.0271	0.019	-0.0187	0.0066	-0.0142	-0.0067	0.017	0.0109	0.0998	-0.0373	-0.0649	0.7623	0.0057	0.7415	-171.1008	4.7588	-39.123
54	0.0655	0.0029	0.0129	0.0438	-0.0249	0.0177	-0.0452	0.0621	0.1324	0.0413	0.0535	0.0281	-0.0369	-0.04	0.0116	0.1078	0.0773	-0.0485	0.6916	-0.0684	0.8099	-169.4626	17.7962	-25.2799
55	0.0132	0.001	0.0089	0.0313	0.0095	0.0119	-0.0318	0.0597	0.1657	0.046	0.0652	-0.0026	-0.0259	0.0007	0.0018	0.2527	0.0704	-0.04	0.8051	-0.0762	1.1801	-162.3765	17.821	-28.6436

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 5 through 76 )	A	5 - 76
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 77 through 90 )	A	77 - 90
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 91 through 182 )	A	91 - 182
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 183 through 206 )	A	183 - 206
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 207 through 262 )	A	207 - 262
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 5 through 76 )	B	5 - 76
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 77 through 90 )	B	77 - 90
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 91 through 182 )	B	91 - 182
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 183 through 262 )	B	183 - 262
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 5 through 37 )	C	5 - 37
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 38 through 61 )	C	38 - 61
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 62 through 182 )	C	62 - 182
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 183 through 206 )	C	183 - 206
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 207 through 222 )	C	207 - 222
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 223 through 262 )	C	223 - 262
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 5 through 51 )	D	5 - 51
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 52 through 182 )	D	52 - 182
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 183 through 262 )	D	183 - 262
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 5 through 76 )	E	5 - 76
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 77 through 90 )	E	77 - 90
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 91 through 262 )	E	91 - 262
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 5 through 76 )	F	5 - 76
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 77 through 90 )	F	77 - 90
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 91 through 182 )	F	91 - 182
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 183 through 262 )	F	183 - 262
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 6 through 19 )	G	6 - 19
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 20 through 37 )	G	20 - 37
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 38 through 61 )	G	38 - 61
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 62 through 76 )	G	62 - 76
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 77 through 182 )	G	77 - 182
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 183 through 195 )	G	183 - 195
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 196 through 212 )	G	196 - 212
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 213 through 242 )	G	213 - 242
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 243 through 262 )	G	243 - 262
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 6 through 76 )	H	6 - 76
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 77 through 90 )	H	77 - 90
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 91 through 182 )	H	91 - 182
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 183 through 195 )	H	183 - 195
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 196 through 212 )	H	196 - 212
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 213 through 262 )	H	213 - 262
41	X-RAY DIFFRACTION	41	chain 'I' and (resid 6 through 37 )	I	6 - 37
42	X-RAY DIFFRACTION	42	chain 'I' and (resid 38 through 76 )	I	38 - 76
43	X-RAY DIFFRACTION	43	chain 'I' and (resid 77 through 91 )	I	77 - 91
44	X-RAY DIFFRACTION	44	chain 'I' and (resid 92 through 182 )	I	92 - 182
45	X-RAY DIFFRACTION	45	chain 'I' and (resid 183 through 206 )	I	183 - 206
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 207 through 222 )	I	207 - 222
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 223 through 262 )	I	223 - 262
48	X-RAY DIFFRACTION	48	chain 'J' and (resid 6 through 19 )	J	6 - 19
49	X-RAY DIFFRACTION	49	chain 'J' and (resid 20 through 37 )	J	20 - 37
50	X-RAY DIFFRACTION	50	chain 'J' and (resid 38 through 76 )	J	38 - 76
51	X-RAY DIFFRACTION	51	chain 'J' and (resid 77 through 90 )	J	77 - 90
52	X-RAY DIFFRACTION	52	chain 'J' and (resid 91 through 162 )	J	91 - 162
53	X-RAY DIFFRACTION	53	chain 'J' and (resid 163 through 186 )	J	163 - 186
54	X-RAY DIFFRACTION	54	chain 'J' and (resid 187 through 212 )	J	187 - 212
55	X-RAY DIFFRACTION	55	chain 'J' and (resid 213 through 262 )	J	213 - 262

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