PDB-4h9v: Structure of Geobacillus kaustophilus lactonase, mutant E101G/R23...

ID or keywords:

Entry

Database: PDB / ID: 4h9v

Title

Structure of Geobacillus kaustophilus lactonase, mutant E101G/R230C with Zn2+

Components

Phosphotriesterase

Keywords

HYDROLASE / (beta/alpha)8 barrel

Function / homology

Function and homology information

Hydrolases; Acting on carbon-nitrogen bonds, other than peptide bonds / catabolic process / hydrolase activity / zinc ion binding
Similarity search - Function

Biological species

Geobacillus kaustophilus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.971 Å

Authors

Xue, B. / Chow, J.Y. / Yew, W.S. / Robinson, R.C.

Citation

Journal: Biochemistry / Year: 2013
Title: Structural evidence of a productive active site architecture for an evolved quorum-quenching GKL lactonase.
Authors: Xue, B. / Chow, J.Y. / Baldansuren, A. / Yap, L.L. / Gan, Y.H. / Dikanov, S.A. / Robinson, R.C. / Yew, W.S.

History

Deposition	Sep 25, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 7, 2012	Provider: repository / Type: Initial release
Revision 1.1	May 22, 2013	Group: Database references

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4h9v.cif.gz	262.8 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4h9v_validation.pdf.gz	441.9 KB	Display	wwPDB validaton report
Full document	4h9v_full_validation.pdf.gz	444.4 KB	Display
Data in XML	4h9v_validation.xml.gz	25.4 KB	Display
Data in CIF	4h9v_validation.cif.gz	36 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/h9/4h9v ftp://data.pdbj.org/pub/pdb/validation_reports/h9/4h9v	HTTPS FTP

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Related structure data

Related structure data	4h9tC 4h9uC 4h9xC 4h9yC 4h9zC 4ha0C C: citing same article (ref.)
Similar structure data	3tn6-d 3fdk-1 3orw-d 4h9x-d 5w3z-2 5vri-2 4np7-1 1jgm-d 3cs2-1 5w3z-1 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	#187 - Jul 2015 New Delhi Metallo-β-Lactamase similarity (1) #262 - Oct 2021 Fifty Years of Open Access to PDB Structures similarity (1) #57 - Sep 2004 Catalase similarity (1) #215 - Nov 2017 Aspartate Transcarbamoylase similarity (1) #158 - Feb 2013 Proton-Gated Urea Channel similarity (1) #142 - Oct 2011 PDB Pioneers similarity (1)

Deposited unit

A: Phosphotriesterase

B: Phosphotriesterase

hetero molecules

73.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	51.280, 130.208, 51.290
Angle α, β, γ (deg.)	90.000, 96.330, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details	Auth asym-ID	Auth seq-ID
1	1	1	chain 'A' and (resseq 3:99 or resseq 108:144 or resseq...	A	0
2	1	1	chain 'B' and (resseq 3:99 or resseq 108:144 or resseq...	B	0

NCS oper: (Code: given
Matrix: (0.109742, -0.001545, -0.993959), (0.000823, -0.999998, 0.001645), (-0.99396, -0.000998, -0.109741)
Vector: 3.8037, 68.7117, 4.23395)

#1: Protein	Phosphotriesterase Mass: 36753.812 Da / Num. of mol.: 2 / Mutation: E101G,R230C Source method: isolated from a genetically manipulated source Source: (gene. exp.) Geobacillus kaustophilus (bacteria) / Strain: HTA426 / Gene: GK1506 / Plasmid: pET-15b, modified / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q5KZU5, Hydrolases; Acting on carbon-nitrogen bonds, other than peptide bonds
#2: Chemical	ChemComp-FE / FE (III) ION Mass: 55.845 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe
#3: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#4: Chemical	ChemComp-OH / HYDROXIDE ION Mass: 17.007 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: HO
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 233 / 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: 2.32 Å³/Da / Density % sol: 46.87 %
Crystal grow	Temperature: 293 K / Method: sitting-drop vapor diffusion / pH: 7.5 Details: 100 mM Tris, pH 7.5, 20% (w/v) PEG 4000, 10% (v/v) glycerol, 0.1 mM ZnCl2, sitting-drop vapor diffusion, temperature 293K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

NSRRC

/ Beamline: BL13B1 / Wavelength: 1 Å

Detector

Type: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 6, 2011

Radiation

Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Resolution: 1.97→50 Å / Num. all: 43260 / Num. obs: 43260 / % possible obs: 91.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.6 % / R_merge(I) obs: 0.062 / Χ²: 0.941 / Net I/σ(I): 18.5

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	Χ²	Diffraction-ID	% possible all
1.97-2	2.9	0.22	1292	0.911	1	56.2
2-2.04	3	0.196	1551	0.881	1	64.9
2.04-2.08	3.1	0.196	1656	0.933	1	71.1
2.08-2.12	3.2	0.178	1877	0.914	1	78.5
2.12-2.17	3.3	0.154	1967	0.895	1	85.6
2.17-2.22	3.3	0.147	2165	0.947	1	90.6
2.22-2.27	3.4	0.132	2211	0.966	1	95.2
2.27-2.34	3.5	0.121	2356	0.944	1	97.8
2.34-2.4	3.6	0.115	2270	0.936	1	99.4
2.4-2.48	3.8	0.102	2353	0.958	1	100
2.48-2.57	3.8	0.091	2366	0.961	1	100
2.57-2.67	3.8	0.077	2360	0.946	1	100
2.67-2.8	3.8	0.066	2351	0.92	1	100
2.8-2.94	3.8	0.061	2341	0.891	1	100
2.94-3.13	3.8	0.055	2377	0.872	1	99.9
3.13-3.37	3.8	0.051	2337	0.827	1	99.9
3.37-3.71	3.8	0.059	2362	0.967	1	99.7
3.71-4.24	3.7	0.062	2385	1.122	1	99.5
4.24-5.35	3.5	0.054	2315	0.935	1	99
5.35-50	3.7	0.06	2368	1.036	1	97.5

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

R_factor: 38.41 / Model details: Phaser MODE: MR_AUTO

	Highest resolution	Lowest resolution
Rotation	3.5 Å	28.68 Å
Translation	3.5 Å	28.68 Å

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Processing

Software

Name	Version	Classification
SCALEPACK		data scaling
PHASER	2.1.4	phasing
PHENIX	1.7.3_928	refinement
PDB_EXTRACT	3.11	data extraction
Blu-Ice		data collection
DENZO		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.971→19.967 Å / Occupancy max: 1 / Occupancy min: 0.54 / SU ML: 0.21 / σ(F): 0 / Phase error: 23.83 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2224	1961	5.09 %	random
R_work	0.1825	-	-	-
all	0.1845	38503	-	-
obs	0.1845	38503	81.87 %	-

Solvent computation

Shrinkage radii: 0.6 Å / VDW probe radii: 0.9 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 39.618 Å² / k_sol: 0.365 e/Å³

Displacement parameters

B_iso max: 154.57 Å² / B_iso mean: 29.2734 Å² / B_iso min: 4.6 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	4.5154 Å²	0 Å²	0.7418 Å²
2-	-	14.0552 Å²	-0 Å²
3-	-	-	5.8946 Å²

Refinement step

Cycle: LAST / Resolution: 1.971→19.967 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5014	0	6	233	5253

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	5130
X-RAY DIFFRACTION	f_angle_d	1.102	6940
X-RAY DIFFRACTION	f_chiral_restr	0.079	752
X-RAY DIFFRACTION	f_plane_restr	0.005	910
X-RAY DIFFRACTION	f_dihedral_angle_d	14.606	1898

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	2328	X-RAY DIFFRACTION	POSITIONAL	0.026
1	2	B	2328	X-RAY DIFFRACTION	POSITIONAL	0.026

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 14

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.9708-2.02	0.2382	63	0.1775	1021	1084	33
2.02-2.0746	0.2267	63	0.1932	1324	1387	41
2.0746-2.1355	0.251	84	0.199	1746	1830	54
2.1355-2.2044	0.2435	101	0.2032	2027	2128	64
2.2044-2.2831	0.2604	115	0.2014	2373	2488	75
2.2831-2.3743	0.3142	156	0.1986	2736	2892	85
2.3743-2.4822	0.2538	167	0.1977	3017	3184	96
2.4822-2.6128	0.2443	176	0.1912	3188	3364	100
2.6128-2.7761	0.2194	181	0.1806	3144	3325	100
2.7761-2.9898	0.2192	164	0.19	3233	3397	100
2.9898-3.2895	0.2333	175	0.1841	3173	3348	100
3.2895-3.7627	0.2027	177	0.1727	3178	3355	100
3.7627-4.7302	0.1835	179	0.1514	3185	3364	99
4.7302-19.9683	0.2225	160	0.1976	3197	3357	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	0.0211	-0.1083	0.0179	0.5757	-0.0735	0.0456	-0.0035	-0.0814	-0.0574	0.1284	0.0035	-0.1341	0.0601	0.1127	-0.1146	0.0514	0.0326	-0.0475	0.3023	0.11	0.0901	-1.1684	25.2149	41.6883
2	0.0582	0.0162	0.0095	0.0411	-0.0171	0.0284	-0.0107	-0.007	-0.0062	-0.0537	-0.0274	0.0265	-0.0224	-0.0089	-0.0346	0.0963	0.0929	-0.0115	0.0866	0.1102	0.165	-10.9486	23.9379	18.7401
3	0.0357	0.08	-0.0983	0.195	-0.2186	0.2717	-0.0678	0.0383	0.0261	-0.0362	-0.0237	0.0877	0.0406	-0.0573	-0.0004	0.1011	-0.0359	0.0123	0.3685	0.0721	0.3518	-21.7168	21.1538	23.7457
4	0.0624	-0.0327	0.0856	0.018	-0.043	0.1963	-0.0097	-0.0405	-0.0849	-0.0225	-0.0277	-0.0328	0.0734	0.0395	-0.0406	0.0626	-0.0225	0.0031	0.1191	0.1496	0.2352	-12.1511	12.1224	31.7148
5	0.2377	0.1722	-0.0709	0.2336	0.1078	0.2529	0.0269	-0.1356	-0.1718	0.0199	-0.0304	-0.0327	0.1718	0.0558	0.0097	0.0762	0.0255	-0.0018	0.0635	0.1073	0.1264	-7.2762	25.1305	28.1106
6	0.2001	0.0577	0.0679	0.3393	-0.0274	0.1008	-0.0013	0.0005	-0.084	0.02	-0.0037	0.0741	-0.0011	-0.0501	0.0336	0.0598	0.0306	0.0377	0.2237	0.0753	0.1766	-15.7001	22.8662	36.249
7	0.3283	0.0549	0.1553	1.5207	-0.4648	0.2315	0.0018	0.1032	-0.0044	-0.1837	0.004	-0.1026	0.0627	0.0107	0.2511	0.0499	0.0231	0.0245	0.1079	0.0641	0.1093	-4.5418	30.6826	23.6594
8	0.0059	-0.002	-0.0024	0.007	-0.0035	0.0038	-0.0223	0.0363	-0.0539	-0.0462	0.0008	-0.0029	0.0024	0.0241	-0.0003	0.3518	0.0009	0.0196	0.3355	0.0162	0.2765	-1.5786	46.7732	11.9835
9	0.2967	-0.1213	0.0028	0.2153	-0.0461	0.0467	-0.002	-0.0011	0.2013	-0.1113	-0.0036	-0.0847	-0.2262	0.0626	-0.0329	0.1207	-0.0291	-0.0055	0.0843	-0.0174	0.1507	-0.0529	43.5008	25.2127
10	0.1151	0.1658	-0.1727	0.2422	-0.2528	0.2622	0.0418	0.0477	0.0421	0.0579	0.0439	0.0486	-0.1085	-0.0358	0.054	0.0518	0.0502	0.0096	0.1422	-0.0036	0.035	-3.7371	33.7955	28.4025
11	0.0095	-0.0061	0.0209	0.1286	-0.0679	0.0828	0.0176	0.1329	0.0786	-0.0447	-0.0413	-0.0224	0.0106	0.0574	-0.0099	0.1235	0.0527	-0.0156	0.4249	0.0191	0.1597	9.2255	32.7283	9.7061
12	0.3462	-0.0253	-0.1601	0.129	-0.1207	0.2105	0.0403	-0.1011	0.12	0.0392	-0.0657	-0.029	-0.0474	0.0936	-0.0493	0.0172	-0.0612	0.0043	0.1587	0.029	0.1136	6.8929	37.9611	24.4382
13	1.0105	0.3843	-0.2434	0.4058	-0.303	1.0299	0.0347	0.1164	-0.2514	-0.031	-0.0663	-0.0868	0.1244	0.1768	-0.3318	0.0053	0.031	-0.0469	0.2025	0.0307	0.112	12.7998	25.4805	20.254
14	0.3247	-0.1736	-0.1506	0.4922	-0.0666	0.1234	0.0859	0.1811	-0.1566	-0.136	-0.0519	0.2195	0.0791	-0.0502	-0.567	0.0542	0.0653	-0.0876	0.1961	0.0795	0.2658	9.0988	17.7552	19.8089
15	0.006	-0.0011	0.0171	0.0002	-0.0031	0.0478	-0.0068	0.0114	-0.0446	-0.0128	0.0016	-0.0273	0.0308	0.0372	-0.0109	0.3301	0.1728	0.031	0.2208	-0.0285	0.4763	10.0129	7.4676	17.1886
16	0.0502	-0.0449	-0.0039	0.1173	0.0404	0.0172	-0.0266	0.0005	-0.0077	0.0075	-0.0323	-0.0787	0.0265	0.0811	-0.2074	0.1267	0.1489	-0.0415	0.2596	0.1795	0.3024	16.715	13.1089	28.0127
17	0.7918	-0.1088	0.1132	0.4157	-0.2699	0.1749	0.0913	0.0179	-0.3147	-0.2568	-0.0321	0.0111	0.2298	0.0272	-0.2711	0.1165	0.0155	-0.0051	0.0528	0.0544	0.2309	-9.0014	15.0647	15.1274
18	0.1115	-0.0471	0.0574	0.1216	-0.0636	0.0602	0.0705	0.0004	-0.1021	-0.0893	-0.0589	-0.026	0.206	0.0607	-0.1129	0.1883	0.0483	0.0167	0.0588	0.0885	0.4469	-1.1299	6.0425	22.221
19	0.0084	-0.0276	-0.0106	0.0901	0.0349	0.0134	-0.0026	-0.0147	-0.0006	0.0278	0.028	-0.0298	0.0277	0.0149	0.0006	0.3408	0.2205	-0.048	0.4583	0.1217	0.6067	12.8165	2.3206	32.8234
20	0.1908	-0.0541	0.2159	0.0184	-0.0799	0.3537	0.0462	-0.0479	-0.0971	0.004	-0.0048	-0.0018	0.1022	0.0389	0.0059	0.083	0.0578	-0.0311	0.2829	0.2198	0.1944	8.6144	17.2443	36.1477
21	0.6659	0.2565	0.2554	0.2235	0.2124	0.2028	0.0118	0.1059	0.0875	-0.0655	-0.0215	0.0468	-0.0642	-0.1017	-0.2825	0.1808	0.169	0.017	0.4928	0.063	0.1406	-37.8069	43.4675	0.7581
22	0.0371	-0.0326	-0.0152	0.0849	0.0013	0.0543	0.028	0.0084	-0.0073	-0.0086	-0.0074	-0.0345	-0.0718	-0.0648	-0.0492	0.1466	0.1271	0.0397	0.0717	0.0818	0.1298	-16.0719	44.7823	12.9984
23	0.0692	-0.0193	0.0717	0.0556	-0.0359	0.0796	0.0461	-0.0593	0.0171	0.0496	0.0167	-0.0168	0.0204	0.0441	0.0041	0.3856	0.0822	0.033	0.4028	-0.0518	0.1214	-22.2327	47.5795	23.1498
24	0.0606	-0.013	0.0502	0.0658	-0.0383	0.055	0.0256	0.0161	0.072	-0.0704	-0.0503	0.0211	-0.0632	-0.0495	-0.1238	0.3705	0.2296	0.0825	0.2704	-0.0072	0.2293	-29.1111	56.5834	12.7522
25	0.3595	0.1274	0.0369	0.2662	0.2501	0.2582	-0.0134	0.0891	0.1651	-0.0319	-0.0194	0.0274	-0.1945	-0.1537	0.0591	0.0958	0.1074	0.0263	0.1164	0.0815	0.087	-24.9865	43.5775	8.3214
26	0.0783	-0.0081	0.1353	0.295	-0.0878	0.2523	0.0357	-0.0657	0.0355	0.0682	-0.004	0.0522	-0.0919	-0.0017	-0.059	0.1597	0.0824	0.0544	0.334	-0.0018	0.1133	-33.9954	45.8361	15.7961
27	0.0315	-0.1345	0.1037	1.4721	-0.2318	0.3876	-0.002	0.0077	0.0132	-0.0419	-0.0358	-0.1596	0.0071	0.0689	0.0905	0.1341	0.0562	0.0066	0.162	0.0578	0.0507	-20.2623	38.0289	6.1022
28	0.0035	-0.0025	0.0029	0.0018	-0.0022	0.0026	-0.0334	0.0178	0.0088	0.0251	-0.0172	-0.0305	-0.0425	0.0317	-0.0001	0.3335	0.0788	-0.0462	0.4143	-0.0539	0.5036	-8.3122	21.9399	4.4629
29	0.3837	0.4363	0.0958	0.5117	0.119	0.0311	-0.0547	0.0583	-0.2286	-0.0505	-0.0154	-0.1548	0.3091	0.0157	0.0288	0.1464	0.0032	0.0489	0.1175	0.0023	0.0976	-21.2989	25.2005	1.4859
30	0.1548	-0.0091	-0.1313	0.0526	0.0201	0.2838	-0.0531	0.0104	-0.0164	0.0087	-0.01	-0.0139	0.0624	0.0224	-0.1569	0.0745	0.0192	0.0045	0.2005	0.0473	0.035	-24.8793	34.9084	4.7789
31	0.0564	0.0284	-0.0501	0.1054	-0.0121	0.0464	-0.0385	0.0248	0.0764	0.0095	-0.0102	-0.0827	-0.0117	0.0888	-0.0087	0.1309	0.0208	-0.0262	0.3797	0.1192	0.2302	-4.8682	35.97	-6.0482
32	0.0397	-0.0104	-0.046	0.0897	-0.0353	0.1031	0.0075	0.0399	-0.0144	-0.0329	-0.0435	0.0141	0.1102	-0.1266	-0.1239	0.0998	0.0403	0.0129	0.1827	-0.0296	0.005	-19.7663	30.7262	-5.3401
33	1.1167	-0.1222	0.0575	0.1742	0.255	0.9161	0.018	0.153	0.1707	-0.0513	-0.0468	-0.0153	-0.289	0.0804	0.324	0.1769	0.0558	-0.0068	0.1544	0.0648	0.0007	-14.9704	43.2023	-10.7687
34	0.151	0.0426	-0.1517	0.3087	-0.1001	0.1655	-0.0444	-0.0502	0.049	0.1926	-0.0536	-0.0892	-0.1466	0.1454	0.4753	0.3062	0.1068	-0.0251	0.2388	0.0934	0.0884	-14.9435	50.904	-7.0763
35	0.0762	-0.0747	0.0607	0.0926	-0.0369	0.0745	-0.0299	0.0447	0.0628	-0.0295	-0.0191	-0.0228	-0.027	0.0476	-0.0021	0.5597	0.0051	0.0819	0.1753	0.0964	0.31	-12.244	61.2205	-7.7019
36	0.0518	0.0707	-0.0099	0.1066	-0.0464	0.1056	-0.0184	0.0701	0.0716	-0.0394	-0.0204	-0.0099	-0.076	0.0236	0.0904	0.4231	0.1969	0.0057	0.3675	0.1586	0.1903	-22.2636	55.5602	-15.5349
37	0.5744	-0.4698	-0.3717	0.502	-0.0238	1.1697	-0.041	-0.0005	0.3447	0.0261	-0.0363	-0.3596	-0.4047	0.2425	0.1332	0.2876	0.0181	0.0229	0.1239	0.0465	0.238	-12.228	53.6636	11.4197
38	0.191	-0.199	0.0808	0.207	-0.0739	0.1052	-0.0442	0.0378	0.1802	-0.0651	-0.0347	-0.023	-0.106	-0.0095	-0.0768	0.4535	0.1251	0.08	0.1058	0.0499	0.3102	-18.4729	62.6668	2.8175
39	0.0624	0.017	-0.0093	0.0181	0.005	0.0057	-0.0243	0.0231	0.0584	-0.0017	-0.0015	0.0271	-0.0404	-0.0029	-0.0054	0.7002	0.3152	0.0723	0.5531	0.2099	0.5483	-27.4831	66.3499	-12.2071
40	0.2049	-0.0715	0.1249	0.0249	-0.0458	0.1129	0.0217	0.055	0.0603	-0.0197	-0.0048	0.0123	-0.083	-0.0587	0.0713	0.3104	0.256	0.0279	0.4219	0.1028	0.155	-31.2394	51.4264	-8.3661

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 3:19)	A	3 - 19
2	X-RAY DIFFRACTION	2	(chain A and resid 20:41)	A	20 - 41
3	X-RAY DIFFRACTION	3	(chain A and resid 42:47)	A	42 - 47
4	X-RAY DIFFRACTION	4	(chain A and resid 48:61)	A	48 - 61
5	X-RAY DIFFRACTION	5	(chain A and resid 62:81)	A	62 - 81
6	X-RAY DIFFRACTION	6	(chain A and resid 82:87)	A	82 - 87
7	X-RAY DIFFRACTION	7	(chain A and resid 88:109)	A	88 - 109
8	X-RAY DIFFRACTION	8	(chain A and resid 110:114)	A	110 - 114
9	X-RAY DIFFRACTION	9	(chain A and resid 115:131)	A	115 - 131
10	X-RAY DIFFRACTION	10	(chain A and resid 132:149)	A	132 - 149
11	X-RAY DIFFRACTION	11	(chain A and resid 150:155)	A	150 - 155
12	X-RAY DIFFRACTION	12	(chain A and resid 156:175)	A	156 - 175
13	X-RAY DIFFRACTION	13	(chain A and resid 176:217)	A	176 - 217
14	X-RAY DIFFRACTION	14	(chain A and resid 218:240)	A	218 - 240
15	X-RAY DIFFRACTION	15	(chain A and resid 241:248)	A	241 - 248
16	X-RAY DIFFRACTION	16	(chain A and resid 249:262)	A	249 - 262
17	X-RAY DIFFRACTION	17	(chain A and resid 263:282)	A	263 - 282
18	X-RAY DIFFRACTION	18	(chain A and resid 283:302)	A	283 - 302
19	X-RAY DIFFRACTION	19	(chain A and resid 303:310)	A	303 - 310
20	X-RAY DIFFRACTION	20	(chain A and resid 311:325)	A	311 - 325
21	X-RAY DIFFRACTION	21	(chain B and resid 3:19)	B	3 - 19
22	X-RAY DIFFRACTION	22	(chain B and resid 20:41)	B	20 - 41
23	X-RAY DIFFRACTION	23	(chain B and resid 42:47)	B	42 - 47
24	X-RAY DIFFRACTION	24	(chain B and resid 48:61)	B	48 - 61
25	X-RAY DIFFRACTION	25	(chain B and resid 62:81)	B	62 - 81
26	X-RAY DIFFRACTION	26	(chain B and resid 82:87)	B	82 - 87
27	X-RAY DIFFRACTION	27	(chain B and resid 88:109)	B	88 - 109
28	X-RAY DIFFRACTION	28	(chain B and resid 110:114)	B	110 - 114
29	X-RAY DIFFRACTION	29	(chain B and resid 115:131)	B	115 - 131
30	X-RAY DIFFRACTION	30	(chain B and resid 132:149)	B	132 - 149
31	X-RAY DIFFRACTION	31	(chain B and resid 150:155)	B	150 - 155
32	X-RAY DIFFRACTION	32	(chain B and resid 156:175)	B	156 - 175
33	X-RAY DIFFRACTION	33	(chain B and resid 176:217)	B	176 - 217
34	X-RAY DIFFRACTION	34	(chain B and resid 218:240)	B	218 - 240
35	X-RAY DIFFRACTION	35	(chain B and resid 241:248)	B	241 - 248
36	X-RAY DIFFRACTION	36	(chain B and resid 249:262)	B	249 - 262
37	X-RAY DIFFRACTION	37	(chain B and resid 263:282)	B	263 - 282
38	X-RAY DIFFRACTION	38	(chain B and resid 283:302)	B	283 - 302
39	X-RAY DIFFRACTION	39	(chain B and resid 303:310)	B	303 - 310
40	X-RAY DIFFRACTION	40	(chain B and resid 311:325)	B	311 - 325

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