PDB-4k2a: Crystal structure of haloalkane dehalogenase DbeA from Bradyrhizo...

ID or keywords:

Entry

Database: PDB / ID: 4k2a

Title

Crystal structure of haloalkane dehalogenase DbeA from Bradyrhizobium elkani USDA94

Components

Haloalkane dehalogenase

Keywords

HYDROLASE / Structural Genomics / Enzyme Function Initiative / Structure 2 Function Project / S2F / two domain organization / dimer catalytic pentad / halogen binding

Function / homology

Function and homology information

haloalkane dehalogenase / haloalkane dehalogenase activity
Similarity search - Function

Biological species

Bradyrhizobium elkanii (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 2.2 Å

Authors

Prudnikova, T. / Chaloupkova, R. / Rezacova, P. / Mozga, T. / Koudelakova, T. / Sato, Y. / Kuty, M. / Nagata, Y. / Damborsky, J. / Kuta Smatanova, I. / Structure 2 Function Project (S2F)

Citation

Journal: Acta Crystallogr.,Sect.D / Year: 2014
Title: Structural and functional analysis of a novel haloalkane dehalogenase with two halide-binding sites.
Authors: Chaloupkova, R. / Prudnikova, T. / Rezacova, P. / Prokop, Z. / Koudelakova, T. / Daniel, L. / Brezovsky, J. / Ikeda-Ohtsubo, W. / Sato, Y. / Kuty, M. / Nagata, Y. / Kuta Smatanova, I. / Damborsky, J.

History

Deposition	Apr 8, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 25, 2014	Provider: repository / Type: Initial release
Revision 1.1	Jul 9, 2014	Group: Database references
Revision 1.2	Sep 24, 2014	Group: Database references
Revision 1.3	Feb 28, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	4k2a_validation.pdf.gz	462.9 KB	Display	wwPDB validaton report
Full document	4k2a_full_validation.pdf.gz	469.7 KB	Display
Data in XML	4k2a_validation.xml.gz	49.9 KB	Display
Data in CIF	4k2a_validation.cif.gz	72.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/k2/4k2a ftp://data.pdbj.org/pub/pdb/validation_reports/k2/4k2a	HTTPS FTP

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Related structure data

Related structure data	1cij 1cv2 2bn6 2qvb 3a2m
Similar structure data	3a2l-d 4y7f-1 2wue-d 6cgz-2 3a2n-2 4y7e-d 1dqz-d 2dza-d 3rs8-d 4isq-3 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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#220 - Apr 2018 Dehalogenases similarity (4) #165 - Sep 2013 Designed Protein Cages similarity (3) #216 - Dec 2017 Biodegradable Plastic similarity (1)

Deposited unit

A: Haloalkane dehalogenase

B: Haloalkane dehalogenase

C: Haloalkane dehalogenase

D: Haloalkane dehalogenase

hetero molecules

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

1

A: Haloalkane dehalogenase

D: Haloalkane dehalogenase

hetero molecules

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

2

B: Haloalkane dehalogenase

C: Haloalkane dehalogenase

hetero molecules

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

Unit cell

Length a, b, c (Å)	62.702, 121.888, 161.992
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	1	C
4	1	D

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	1	1	5	A	1 - 297
2	1	1	5	B	1 - 297
3	1	1	5	C	1 - 297
4	1	1	5	D	1 - 297

#1: Protein	Haloalkane dehalogenase Mass: 32721.256 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bradyrhizobium elkanii (bacteria) / Strain: USDA94 / Gene: dbeA, dhaA / Plasmid: pET21b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 (DE3) / References: UniProt: E2RV62, haloalkane dehalogenase
#2: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cl
#3: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₃O₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 749 / 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: 2.36 Å³/Da / Density % sol: 47.99 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 100 mM Tris HCl, 20% (w/v) PEG 3350 or 4000 and 150 mM calcium acetate , pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.918 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Oct 22, 2008 / Details: mirrors
Radiation	Monochromator: KMC-1 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.918 Å / Relative weight: 1
Reflection	Resolution: 2.2→29.71 Å / Num. all: 79384 / Num. obs: 73280 / % possible obs: 92.31 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5.8 % / R_merge(I) obs: 0.069 / Net I/σ(I): 21.64
Reflection shell	Resolution: 2.201→2.258 Å / Redundancy: 3.4 % / R_merge(I) obs: 0.307 / Mean I/σ(I) obs: 4.3 / % possible all: 62.8

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Processing

Software

Name	Version	Classification
HKL-3000		data collection
MOLREP		phasing
REFMAC	5.3.0037	refinement
HKL-3000		data reduction
HKL-3000		data scaling

Refinement

Resolution: 2.2→29.7 Å / Cor.coef. F_o:F_c: 0.966 / Cor.coef. F_o:F_c free: 0.933 / SU B: 9.561 / SU ML: 0.127 / Cross valid method: THROUGHOUT / ESU R: 0.269 / ESU R Free: 0.203 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20858	2945	5 %	RANDOM
R_work	0.14791	-	-	-
obs	0.1509	55927	92.26 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 23.694 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.02 Å²	0 Å²	-0 Å²
2-	-	0.05 Å²	-0 Å²
3-	-	-	-0.03 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→29.7 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9048	0	20	749	9817

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.016	0.019	9499
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	8987
X-RAY DIFFRACTION	r_angle_refined_deg	1.725	1.951	12964
X-RAY DIFFRACTION	r_angle_other_deg	0.888	3	20619
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.541	5	1228
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.503	22.266	428
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.162	15	1447
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.162	15	85
X-RAY DIFFRACTION	r_chiral_restr	0.1	0.2	1412
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.021	10932
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2303
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.827	0.902	4774
X-RAY DIFFRACTION	r_mcbond_other	0.82	0.902	4772
X-RAY DIFFRACTION	r_mcangle_it	1.372	1.345	5974
X-RAY DIFFRACTION	r_mcangle_other	1.305	2.104	5975
X-RAY DIFFRACTION	r_scbond_it	1.189	1.034	4725
X-RAY DIFFRACTION	r_scbond_other	1.176	1.549	4726
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	1.893	2.266	6967
X-RAY DIFFRACTION	r_long_range_B_refined	5.004	12.185	11311
X-RAY DIFFRACTION	r_long_range_B_other	4.903	11.86	11083
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Dom-ID: 1 / Auth asym-ID: A / Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Number	Type	Rms dev position (Å)	Weight position
1139	medium positional	0.15	0.5
1139	medium positional	0.17	0
1139	medium positional	0.15	0
1139	medium positional	0.18	0
986	loose positional	0.43	5
986	loose positional	0.46	0.01
986	loose positional	0.41	0
986	loose positional	0.44	0
1139	medium thermal	0.58	2
1139	medium thermal	0.6	0
1139	medium thermal	0.58	0
1139	medium thermal	0.55	0
986	loose thermal	0.77	10
986	loose thermal	0.8	0.01
986	loose thermal	0.84	0
986	loose thermal	0.72	0

LS refinement shell

Resolution: 2.201→2.258 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.246	128	-
R_work	0.172	2690	-
obs	-	-	60.56 %

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	8.9349	2.6003	3.8529	2.0741	0.8374	3.9472	0.1434	0.0475	-0.245	0.2017	-0.0072	-0.0307	0.2936	-0.0719	-0.1362	0.1649	-0.0074	0.0062	0.1241	0.0217	0.1686	34.7946	-74.7529	44.4892
2	1.4693	0.0916	2.1021	0.0267	0.091	3.1119	-0.0165	-0.0062	-0.0324	-0.0113	-0.0571	-0.0274	0.0267	0.0879	0.0736	0.1785	0.0269	0.0037	0.1338	0.0518	0.2691	41.9295	-69.9684	44.7072
3	0.3316	0.2268	0.2846	0.2448	0.0109	0.7879	0.0333	-0.0285	-0.0732	0.0018	0.0133	-0.021	-0.0148	-0.029	-0.0466	0.1577	0.0211	0.0119	0.1027	0.0271	0.2047	38.6192	-60.3976	43.208
4	0.6113	0.0857	0.5071	0.1952	0.6108	2.0117	-0.0034	0.1116	-0.0245	-0.0395	-0.0386	0.0182	-0.1047	-0.0696	0.042	0.1922	0.022	0.0332	0.0671	0.0269	0.1993	35.834	-49.2012	36.9141
5	1.0783	0.2965	0.8314	1.6265	-0.9287	2.1964	-0.0061	-0.2781	0.1439	0.0077	0.0143	0.1209	-0.171	-0.2211	-0.0081	0.1152	0.0611	0.0376	0.1763	-0.0451	0.1552	25.9087	-44.7407	55.5262
6	4.3103	0.7958	0.5265	3.8065	-0.265	0.1035	0.1212	-0.5321	0.2052	-0.0645	-0.1541	0.0786	0.024	-0.0794	0.0328	0.1277	0.011	0.0462	0.2288	-0.0009	0.1465	18.6131	-59.5504	50.3718
7	0.8613	0.3142	-0.2393	0.6948	-0.2575	0.46	-0.0231	-0.1636	0.1049	0.0009	0.0595	-0.0066	-0.0725	-0.0986	-0.0365	0.1315	0.0239	0.0211	0.1528	0.0008	0.1532	35.5923	-49.6157	50.9413
8	1.3867	0.4924	-0.6577	0.6683	-0.167	0.3219	-0.0154	0.035	0.1279	-0.1235	0.0763	0.0683	-0.0137	-0.0182	-0.0609	0.1583	0.0296	-0.0022	0.1196	0.0189	0.1804	27.9316	-48.6342	32.8777
9	3.6698	1.0379	-0.558	0.9121	0.6482	1.1642	-0.1199	0.1846	0.2601	-0.119	0.0903	0.1522	-0.0433	0.0047	0.0296	0.1639	0.013	-0.0078	0.1257	0.0571	0.1564	28.2852	-48.8585	29.8555
10	0.3449	-0.0968	0.0504	0.0994	0.3661	2.0337	0.0367	-0.0196	-0.1219	-0.0331	0.0271	0.0356	-0.1498	0.083	-0.0637	0.1513	-0.0008	0.0143	0.1165	0.0245	0.1998	29.8622	-62.3202	29.4414
11	4.5212	2.3192	-4.7133	1.1924	-2.3625	6.3475	0.0848	-0.1813	0.0126	0.044	-0.0956	0.0078	-0.3165	0.0495	0.0108	0.2028	0.0357	0.0055	0.0534	-0.0407	0.1852	-8.4334	-19.0401	46.5749
12	5.0774	-4.2436	5.9578	6.5689	-3.058	8.218	-0.4179	0.1445	0.1406	0.2483	0.0514	0.2061	-0.5923	0.2727	0.3665	0.1996	0.0021	0.0202	0.0194	0.0188	0.0703	-7.506	-20.471	32.347
13	0.3149	0.084	-0.075	0.0325	-0.0606	0.8167	-0.0151	-0.0546	0.0345	-0.0143	-0.0013	0.0331	-0.0091	0.0425	0.0164	0.1648	0.0206	0.0058	0.0912	-0.0204	0.2106	-5.9864	-28.7732	43.6116
14	1.0614	-0.2691	0.4063	0.7874	-0.7597	0.7625	-0.0662	0.0727	-0.0369	-0.0353	0.0524	-0.0146	0.0325	-0.0128	0.0138	0.1785	0.0233	0.0251	0.0866	-0.011	0.1887	-4.3154	-41.1294	38.2515
15	1.8055	-0.5253	-0.0406	2.0486	2.021	2.1308	0.0781	-0.0973	-0.005	0.0464	0.193	-0.2462	0.0673	0.1763	-0.2711	0.1231	0.0799	0.0021	0.1566	0.0583	0.1741	8.5672	-47.0014	51.7571
16	1.1372	-0.7025	0.3564	5.5166	-1.8188	0.6865	-0.2513	-0.2633	-0.1387	0.1683	0.3581	-0.1361	-0.0223	-0.0903	-0.1068	0.1333	0.0913	-0.0696	0.2149	-0.0298	0.251	4.322	-40.2371	62.8244
17	3.5881	2.7412	-4.2338	2.3159	-2.7458	6.1154	-0.0744	-0.0484	-0.0479	-0.024	-0.067	-0.0242	0.2005	0.0415	0.1414	0.122	0.0422	-0.0114	0.165	0.0139	0.1626	11.1455	-34.0209	51.1936
18	0.9352	-0.4689	0.0313	0.3171	0.075	0.1865	-0.0562	-0.2196	0.0285	0.0393	0.083	0.0135	0.0088	0.0638	-0.0268	0.1445	0.0005	0.0106	0.1886	-0.0381	0.1225	3.7883	-31.947	54.998
19	0.8007	0.3579	-0.0691	0.51	-0.2379	0.502	-0.0499	0.0178	-0.0751	-0.0688	0.0355	-0.0483	0.0597	0.0601	0.0143	0.1633	0.0194	0.0108	0.1004	-0.0054	0.1822	1.4746	-38.983	34.021
20	1.2168	-0.1977	-1.5341	0.4013	2.0876	11.1332	0.1727	0.3243	0.1261	0.0304	-0.0269	-0.0001	0.0403	-0.2719	-0.1458	0.1682	0.019	0.0282	0.1822	0.0384	0.2127	-6.0878	-26.2143	20.5718
21	1.0768	1.2041	1.7347	1.6048	0.4788	11.1047	0.0626	-0.0659	-0.0511	0.0445	-0.1249	-0.0729	0.2263	0.1214	0.0623	0.1609	0.0187	0.0119	0.1398	-0.0016	0.1676	21.5195	-36.693	11.3938
22	1.1972	0.2427	-1.268	0.1447	0.2611	4.2227	-0.1592	0.0981	-0.293	-0.0118	0.0095	-0.0942	0.2736	-0.0497	0.1497	0.1817	0.0063	0.0434	0.1301	-0.0401	0.1915	18.4061	-34.5589	2.9439
23	0.9249	0.2412	-0.2863	0.2486	-0.1297	0.3587	-0.0379	0.1371	-0.0653	0.002	0.0105	-0.0167	0.0528	-0.0051	0.0275	0.1673	-0.0118	0.0044	0.1203	-0.0417	0.1727	13.0172	-26.237	5.2299
24	1.2647	1.5229	-0.0187	1.8522	0.0825	0.7466	0.0283	0.0091	0.0321	0.028	-0.0034	0.0583	-0.0977	-0.0472	-0.0249	0.1658	0.0036	0.011	0.1149	-0.0051	0.1605	10.5834	-7.7153	9.677
25	2.4232	-1.8263	-0.2413	2.8134	-1.1546	1.2689	0.0781	0.0593	0.0657	0.0479	-0.0971	-0.0859	-0.1053	0.0566	0.019	0.1576	-0.0378	0.0077	0.1399	0.0049	0.1549	26.4405	-5.301	2.0042
26	1.2958	-0.4571	-0.2921	1.9528	-0.1794	2.081	0.1325	-0.1872	0.1311	-0.0957	0.0563	0.053	-0.1406	0.2807	-0.1889	0.1336	-0.0379	-0.0066	0.1272	-0.0206	0.172	27.3113	-14.734	16.8696
27	1.3476	-0.2922	-0.1195	0.6402	-0.016	0.3702	-0.0615	0.1971	0.0573	-0.0755	0.0525	-0.1201	-0.0192	0.0243	0.0091	0.1507	-0.0257	0.0077	0.141	-0.0054	0.1447	22.5002	-13.5073	1.4587
28	1.3406	-0.015	-0.2287	0.0076	-0.0584	0.7043	-0.0258	0.0629	0.0939	0.0213	0.0224	0.0033	-0.0906	-0.1942	0.0034	0.1638	0.0048	-0.0298	0.1362	0.0088	0.1613	3.5376	-13.9017	11.9151
29	3.8031	1.185	1.7097	0.9977	0.0461	1.6442	-0.0843	-0.073	-0.0173	0.0526	0.0847	0.0241	-0.073	-0.1423	-0.0005	0.1383	0.0064	0.0074	0.1233	-0.0255	0.1456	2.2544	-13.8285	17.6123
30	0.9868	0.4048	-0.6559	0.1845	-0.2701	0.4411	-0.1482	0.121	-0.058	-0.0761	0.0866	-0.0635	0.08	-0.0711	0.0616	0.1885	-0.0362	0.0019	0.1461	-0.0106	0.173	3.1712	-28.3971	19.1332
31	2.0705	0.9509	1.8004	0.6597	1.9087	7.758	0.0458	-0.0581	0.1262	0.0136	-0.0552	0.1081	-0.1081	-0.1714	0.0094	0.1621	0.0167	-0.0098	0.1378	0.0162	0.1741	10.3867	-51.2598	9.881
32	1.1122	-0.0118	1.2666	0.0542	-0.0305	1.4536	-0.0729	0.237	0.1691	0.0116	-0.0919	0.0161	-0.1064	0.2815	0.1647	0.1863	0.0065	0.0029	0.2315	0.0781	0.1446	16.8581	-54.0263	7.8169
33	1.0552	0.1148	0.698	0.2823	0.2688	1.1318	0.0321	0.1021	0.0433	0.0074	-0.057	0.0297	-0.0168	0.0425	0.0249	0.1357	0.0211	-0.0086	0.1593	0.064	0.1441	14.9753	-61.8797	6.6975
34	1.7728	1.3214	-0.6789	1.1792	-1.0728	2.1776	0.0774	0.17	0.0556	0.0624	-0.008	0.1031	-0.0287	0.2418	-0.0694	0.1216	0.0048	0.0048	0.2314	0.009	0.1565	24.9743	-67.4915	5.8904
35	1.6035	1.4496	-2.5814	1.4504	-2.3737	4.2959	0.0425	-0.164	-0.0881	-0.0602	-0.0727	-0.1114	0.0837	0.1993	0.0302	0.223	-0.0454	-0.0755	0.1395	0.0324	0.1671	16.4501	-87.0058	8.7283
36	1.9909	-0.63	-0.8409	2.0056	0.8675	2.8626	0.0723	0.0029	-0.1424	-0.0001	-0.0526	0.1307	0.2692	-0.2375	-0.0197	0.1493	-0.0691	-0.0845	0.1434	0.0325	0.1381	2.6127	-81.2445	3.6355
37	0.2386	0.0456	-0.0399	1.3769	-0.5154	4.5708	-0.08	-0.1314	-0.1604	0.1171	0.2274	0.0151	0.2609	-0.4036	-0.1474	0.1371	-0.012	0.0267	0.217	0.0803	0.1758	3.602	-72.7389	19.2753
38	0.5547	-0.1437	0.3303	0.5732	-0.0473	0.7322	0.0903	0.0852	-0.09	-0.042	-0.0136	0.0641	0.11	0.0491	-0.0767	0.1238	0.0067	-0.0121	0.1726	0.0018	0.107	15.2145	-73.4832	4.4317
39	3.2129	0.9498	-1.2004	0.4859	-0.2537	2.2686	-0.0207	-0.0223	-0.0795	0.012	0.0924	0.0078	0.2681	0.1296	-0.0717	0.1449	0.0358	0.0017	0.1323	0.0339	0.1434	25.8297	-77.7066	17.6646
40	0.668	0.2876	0.6237	0.185	0.1674	0.7648	-0.0468	0.1489	0.0411	0.0064	0.098	0.0616	-0.0436	0.0456	-0.0511	0.145	-0.021	0.0017	0.1559	0.0454	0.1846	23.069	-63.4985	20.9922

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	6 - 10
2	X-RAY DIFFRACTION	2	A	11 - 29
3	X-RAY DIFFRACTION	3	A	30 - 117
4	X-RAY DIFFRACTION	4	A	118 - 134
5	X-RAY DIFFRACTION	5	A	135 - 169
6	X-RAY DIFFRACTION	6	A	170 - 185
7	X-RAY DIFFRACTION	7	A	186 - 231
8	X-RAY DIFFRACTION	8	A	232 - 253
9	X-RAY DIFFRACTION	9	A	254 - 271
10	X-RAY DIFFRACTION	10	A	272 - 301
11	X-RAY DIFFRACTION	11	B	6 - 25
12	X-RAY DIFFRACTION	12	B	26 - 34
13	X-RAY DIFFRACTION	13	B	35 - 114
14	X-RAY DIFFRACTION	14	B	115 - 138
15	X-RAY DIFFRACTION	15	B	139 - 152
16	X-RAY DIFFRACTION	16	B	153 - 166
17	X-RAY DIFFRACTION	17	B	167 - 177
18	X-RAY DIFFRACTION	18	B	178 - 210
19	X-RAY DIFFRACTION	19	B	211 - 289
20	X-RAY DIFFRACTION	20	B	290 - 296
21	X-RAY DIFFRACTION	21	C	6 - 10
22	X-RAY DIFFRACTION	22	C	11 - 26
23	X-RAY DIFFRACTION	23	C	27 - 120
24	X-RAY DIFFRACTION	24	C	121 - 146
25	X-RAY DIFFRACTION	25	C	147 - 167
26	X-RAY DIFFRACTION	26	C	168 - 183
27	X-RAY DIFFRACTION	27	C	184 - 219
28	X-RAY DIFFRACTION	28	C	220 - 252
29	X-RAY DIFFRACTION	29	C	253 - 271
30	X-RAY DIFFRACTION	30	C	272 - 304
31	X-RAY DIFFRACTION	31	D	6 - 12
32	X-RAY DIFFRACTION	32	D	13 - 34
33	X-RAY DIFFRACTION	33	D	35 - 103
34	X-RAY DIFFRACTION	34	D	104 - 129
35	X-RAY DIFFRACTION	35	D	130 - 146
36	X-RAY DIFFRACTION	36	D	147 - 169
37	X-RAY DIFFRACTION	37	D	170 - 184
38	X-RAY DIFFRACTION	38	D	185 - 239
39	X-RAY DIFFRACTION	39	D	240 - 271
40	X-RAY DIFFRACTION	40	D	272 - 297

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