PDB-4h9x: Structure of Geobacillus kaustophilus lactonase, mutant E101G/R23...

ID or keywords:

Entry

Database: PDB / ID: 4h9x

Title

Structure of Geobacillus kaustophilus lactonase, mutant E101G/R230C/D266N with Zn2+ and bound N-butyryl-DL-homoserine lactone

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: 2.201 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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PDBx/mmCIF format	4h9x.cif.gz	258.7 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4h9x_validation.pdf.gz	461.7 KB	Display	wwPDB validaton report
Full document	4h9x_full_validation.pdf.gz	466.5 KB	Display
Data in XML	4h9x_validation.xml.gz	26.6 KB	Display
Data in CIF	4h9x_validation.cif.gz	36.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/h9/4h9x ftp://data.pdbj.org/pub/pdb/validation_reports/h9/4h9x	HTTPS FTP

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Related structure data

Related structure data	4h9tC 4h9uC 4h9vC 4h9yC 4h9zC 4ha0C C: citing same article (ref.)
Similar structure data	5vri-2 3fdk-1 6jss-2 4kev-2 3orw-d 6fwe-1 5wj0-d 3tn6-d 2zc1-2 4np7-1 4h9v-d 5wcq-d 4keu-2 5w3z-2 5vsa-1 2vc7-2 4pbf-d 3uf9-1 2oql-d 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

74.1 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)	51.552, 129.156, 51.637
Angle α, β, γ (deg.)	90.000, 95.840, 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: (0.10225, -0.000937, -0.994758), (0.000223, -1, 0.000965), (-0.994759, -0.000321, -0.10225)
Vector: -0.013806, 70.208504, -0.025828)

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Protein , 1 types, 2 molecules AB

#1: Protein	Phosphotriesterase Mass: 36752.828 Da / Num. of mol.: 2 / Mutation: E101G,R230C,D266N 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

#1: Protein

Phosphotriesterase

Mass: 36752.828 Da / Num. of mol.: 2 / Mutation: E101G,R230C,D266N
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

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Non-polymers , 5 types, 197 molecules

#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: Chemical	ChemComp-HL4 / N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide / N-butyryl-L-homoserine lactone Mass: 171.194 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₈H₁₃NO₃
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 189 / 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: 2.33 Å³/Da / Density % sol: 47.13 %
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, 1.0mM N-butyryl-DL-homoserine lactone, 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: 2.2→50 Å / Num. all: 33918 / Num. obs: 33918 / % possible obs: 98.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.7 % / R_merge(I) obs: 0.03 / Χ²: 0.836 / Net I/σ(I): 18.5

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	Χ²	Diffraction-ID	% possible all
2.2-2.24	2.9	0.273	1478	0.938	1	83.7
2.24-2.28	3.2	0.25	1626	1.002	1	99.4
2.28-2.32	3.4	0.243	1745	1.01	1	99.7
2.32-2.37	3.6	0.203	1692	0.979	1	99.9
2.37-2.42	3.7	0.183	1689	0.935	1	99.9
2.42-2.48	3.7	0.152	1735	0.96	1	100
2.48-2.54	3.8	0.134	1679	0.968	1	100
2.54-2.61	3.7	0.11	1712	0.915	1	99.8
2.61-2.69	3.8	0.087	1719	0.868	1	99.9
2.69-2.77	3.8	0.073	1703	0.862	1	100
2.77-2.87	3.8	0.057	1730	0.826	1	99.9
2.87-2.99	3.8	0.046	1671	0.795	1	99.8
2.99-3.12	3.8	0.035	1705	0.712	1	99.9
3.12-3.29	3.8	0.027	1724	0.663	1	99.9
3.29-3.49	3.8	0.024	1719	0.657	1	99.8
3.49-3.76	3.8	0.021	1708	0.646	1	99.8
3.76-4.14	3.7	0.023	1710	0.877	1	100
4.14-4.74	3.7	0.023	1738	1.119	1	99.9
4.74-5.97	3.6	0.019	1701	0.649	1	99.4
5.97-50	3.7	0.015	1734	0.435	1	98.1

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

R_factor: 31.82 / Model details: Phaser MODE: MR_AUTO

	Highest resolution	Lowest resolution
Rotation	3.5 Å	19.85 Å
Translation	3.5 Å	19.85 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: 2.201→19.853 Å / Occupancy max: 1 / Occupancy min: 0.65 / SU ML: 0.23 / σ(F): 0 / Phase error: 22.34 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2154	1645	5.08 %	random
R_work	0.1763	-	-	-
obs	0.1783	32403	95.4 %	-
all	-	32403	-	-

Solvent computation

Shrinkage radii: 0.86 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 33.118 Å² / k_sol: 0.341 e/Å³

Displacement parameters

B_iso max: 142.77 Å² / B_iso mean: 38.175 Å² / B_iso min: 4.26 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.9515 Å²	0 Å²	1.2053 Å²
2-	-	1.3344 Å²	0 Å²
3-	-	-	0.1235 Å²

Refinement step

Cycle: LAST / Resolution: 2.201→19.853 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5014	0	30	189	5233

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	5154
X-RAY DIFFRACTION	f_angle_d	1.174	6970
X-RAY DIFFRACTION	f_chiral_restr	0.08	754
X-RAY DIFFRACTION	f_plane_restr	0.006	912
X-RAY DIFFRACTION	f_dihedral_angle_d	15.543	1906

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	0.019
1	2	B	2328	X-RAY DIFFRACTION	POSITIONAL	0.019

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 12

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.2014-2.2661	0.3174	76	0.224	1625	1701	60
2.2661-2.3391	0.2548	137	0.2333	2314	2451	88
2.3391-2.4226	0.303	140	0.2167	2627	2767	99
2.4226-2.5194	0.238	138	0.1983	2704	2842	100
2.5194-2.6338	0.2072	154	0.1846	2683	2837	100
2.6338-2.7723	0.2475	145	0.1862	2669	2814	100
2.7723-2.9455	0.2527	145	0.1915	2682	2827	100
2.9455-3.172	0.2325	150	0.1874	2669	2819	100
3.172-3.4897	0.2219	137	0.1855	2697	2834	100
3.4897-3.9911	0.1932	142	0.1675	2696	2838	100
3.9911-5.0149	0.1661	139	0.1355	2688	2827	100
5.0149-19.8541	0.1866	142	0.1608	2704	2846	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	0.0023	-0.0028	0.0038	0.0055	-0.0009	0.0074	-0.0097	-0.0156	-0.0043	0.0167	-0.0076	-0.0134	0.0024	0.0142	-0.0323	0.0753	0.0586	-0.0367	0.2601	0.1743	0.0162	16.5915	25.8121	22.0843
2	0.041	0.0415	-0.0234	0.0387	-0.018	0.0631	-0.0598	-0.0589	-0.0551	0.0296	-0.0384	-0.0222	0.0286	0.0384	-0.2005	0.1507	0.0967	0.005	-0.0144	0.1571	0.1167	6.2927	24.787	-0.7481
3	0.0193	0.0136	0.0087	0.0112	0.0036	0.0084	-0.002	0.0025	-0.0129	0.0015	-0.0005	0.0053	0.0113	-0.0117	-0.0017	0.2415	-0.1616	0.0568	0.2357	0.0272	0.2661	-4.3895	21.9121	4.5665
4	0.0005	0.0005	-0.0007	0.0019	0.0015	0.0043	-0.0037	-0.01	-0.0157	0.0165	-0.0227	-0.0001	0.0355	0	-0.0463	0.3083	-0.1315	0.0763	0.1318	0.2149	0.3073	5.2893	12.9213	12.175
5	0.0597	0.0467	-0.0769	0.0346	-0.0587	0.097	-0.0487	-0.0692	-0.048	-0.0357	-0.0033	-0.0018	-0.008	0.0343	-0.0919	0.1191	0.0552	0.0153	0.035	0.1556	0.0233	10.1408	25.9348	8.6432
6	0.02	-0.0113	0.0001	0.0465	-0.0345	0.0295	-0.0001	-0.0116	-0.0117	0.0041	0.0028	0.0096	-0.0007	-0.0036	0.011	0.2117	-0.0026	0.1462	0.2905	0.0903	0.2064	1.6635	23.6988	16.7268
7	0.0454	-0.009	0.0161	0.0131	0.0154	0.0347	-0.0074	-0.0542	-0.0549	0.0424	0.0058	0.0161	0.062	0	0.0049	0.1001	-0.0172	0.062	0.1301	0.112	0.0639	12.908	31.4381	4.1521
8	0.0006	0.0008	0.0014	0.0008	0.0016	0.003	-0.0059	0.0138	-0.0076	-0.0037	-0.01	0.0003	-0.0021	0.0057	-0.0001	0.3202	-0.0018	0.0357	0.274	0.048	0.2994	15.9347	47.7391	-7.2602
9	0.0453	0.0017	-0.0067	0.0129	-0.0014	0.001	-0.0029	-0.051	0.0398	0.0106	0.0064	-0.0176	-0.0343	0.0196	0.0119	0.0736	-0.0396	-0.0034	0.0996	-0.0433	0.0936	17.3908	44.1687	5.7748
10	0.0049	-0.0062	0.0076	0.0063	-0.0089	0.0097	0.0059	-0.0217	-0.0061	-0.0031	0.0096	0.0124	-0.0074	-0.0371	0.0395	-0.0078	0.0306	0.0131	0.1551	0.0062	-0.03	13.839	34.4465	8.9251
11	0.0005	-0.0017	-0.0006	0.011	0.0059	0.0047	0.0059	0.0088	0.0147	-0.004	-0.0028	0.0008	0	0.0054	0	0.1717	0.0658	0.0628	0.2132	0.0093	0.1553	26.6557	33.4861	-9.812
12	0.0098	0.0071	0.013	0.0257	0.0103	0.0221	-0.0328	-0.0126	0.0514	-0.0201	-0.0046	0.0065	-0.0149	0.0131	-0.0209	-0.0189	-0.048	-0.0489	0.2159	-0.0339	0.0977	24.3514	38.5188	4.8686
13	0.0393	0.0302	0.011	0.0244	0.0071	0.0418	0.006	-0.0418	-0.069	-0.0296	-0.0108	-0.0003	0.0428	0.0447	-0.0518	-0.029	0.1525	-0.0619	0.1971	0.0856	0.0945	30.2485	26.0215	0.4874
14	0.0172	-0.0324	-0.0035	0.0614	0.0186	0.0203	-0.0229	0.0015	-0.0375	-0.0162	-0.0336	0.022	0.0425	0.0449	-0.1569	0.0885	0.1739	0.0083	0.1797	0.164	0.2376	26.3546	18.4854	0.0234
15	0.0019	0.0034	-0.0029	0.0111	-0.008	0.0061	-0.0031	0.0049	-0.0097	-0.0014	-0.0045	-0.0131	0.0101	0.0027	-0.0011	0.4024	0.1822	0.0715	0.2136	0.0066	0.5154	26.9921	8.1274	-2.8574
16	0.0436	-0.0256	0.0227	0.0147	-0.0125	0.0128	0.0166	-0.0008	-0.0267	0.0107	0.0036	-0.0027	0.0025	0.0104	0.0152	0.2382	0.2588	-0.091	0.3129	0.1951	0.3782	34.0616	13.529	8.0598
17	0.0364	-0.0131	-0.0095	0.0186	0.0062	0.0019	-0.0385	0.0145	-0.0612	0.0114	-0.0405	-0.037	0.0271	0.0286	-0.1297	0.1753	-0.0453	0.0405	-0.0318	0.0519	0.2244	8.081	16.0992	-4.3003
18	0.0063	-0.0068	-0.0023	0.0173	-0.0003	0.0022	0.0023	-0.0021	-0.027	-0.0186	-0.021	0.0279	0.0086	0.0088	-0.0289	0.3974	0.0217	0.0532	0.0683	0.095	0.5622	16.1487	6.8809	2.5007
19	0.0011	-0.0013	0.0011	0.0029	0.0029	0.0093	-0.0105	-0.0016	-0.0107	0.0014	-0.0212	-0.0061	0.0059	0.0007	-0	0.5896	0.2095	-0.1089	0.4205	0.1512	0.6046	29.9289	2.7832	12.9796
20	0.0042	-0.0071	0.0039	0.0138	-0.0093	0.0052	-0.0096	-0.0175	-0.022	0.0075	-0.0101	-0.0161	0.0314	0.0219	-0.0322	0.1919	0.1162	-0.0111	0.3315	0.2922	0.2216	26.1342	17.7301	16.3345
21	0.0112	-0.0065	-0.0031	0.0159	0.0031	0.0003	0.0093	0.0036	0.0028	-0.0142	-0.0042	0.0301	-0.0034	-0.0148	-0.0022	0.0261	0.1363	-0.0584	0.2883	0.0916	0.0931	-20.304	44.3726	-18.8243
22	0.0366	-0.0044	0.0002	0.0111	0.0193	0.0277	0.0497	0.02	0.0286	-0.0129	-0.001	0.0134	-0.0465	-0.0493	0.0678	0.0878	0.1654	0.0061	-0.072	0.1033	0.1145	1.3528	45.4114	-6.2427
23	0.0031	0.0064	0.0061	0.017	0.0052	0.023	0.0072	-0.0123	0.0094	0.0068	0.0021	0.0082	-0.0147	0.0016	0.0054	0.2925	0.0611	0.0522	0.2405	-0.1605	0.2468	-5.0278	48.302	3.8354
24	0.0039	-0.002	-0.0007	0.0033	-0.0022	0.0044	0.0048	-0.0103	0.0183	-0.0008	-0.0053	0.0145	-0.0183	-0.0037	-0.0043	0.3246	0.2238	0.0642	0.1423	-0.1074	0.3618	-11.607	57.282	-6.5787
25	0.0983	-0.0481	-0.0703	0.0469	0.0324	0.0513	0.0271	0.0221	0.0042	0.0084	0.0098	-0.0124	-0.0561	-0.0828	0.0869	0.0005	0.172	-0.0403	0.0089	0.0644	0.0808	-7.592	44.2605	-11.0287
26	0.0235	-0.0218	0.0056	0.0253	-0.0132	0.0132	0	-0.0056	-0.0001	0.0094	0.0009	0.0056	-0.0127	-0.0103	-0.0001	0.1443	0.077	0.1238	0.2464	0.0009	0.1738	-16.5051	46.5017	-3.4278
27	0.0343	0.002	0.0217	0.0246	-0.0196	0.0404	-0.001	0.0094	0.0961	0.003	-0.0015	0.0398	-0.0701	-0.0545	-0.0057	0.0733	0.1006	0.0299	0.1082	0.0115	0.1202	-2.8373	38.7532	-13.3252
28	0.0085	0.0018	-0.0034	0.0007	-0.0016	0.0046	0.0077	0.0013	-0.0058	0.0034	-0.0026	-0.0054	-0.0026	0.0131	0	0.2803	0.0365	0.0579	0.2813	-0.016	0.3478	8.8216	22.4552	-15.1445
29	0.0002	0.0001	-0.0001	0.0109	-0.0135	0.0264	-0.0078	0.0249	-0.0323	-0.0333	-0.001	0.0011	0.0255	-0.045	-0.0104	0.1059	-0.0358	-0.0025	0.0989	-0.06	0.0805	-3.9972	26.0245	-17.9329
30	0.0088	-0.0095	0.0052	0.0098	-0.0082	0.0075	-0.0088	-0.0358	-0.008	0.0108	-0.0086	0.0044	-0.0046	-0.0395	-0.0441	-0.0152	0.0142	0.0255	0.188	0.0251	0.0077	-7.4977	35.747	-14.7291
31	0.0041	0.0049	0.0012	0.0108	0.0016	0.0014	-0.0202	0.0064	-0.0072	0.0028	-0.0158	-0.0023	0.0241	0.0049	-0.0001	0.1183	0.0094	0.0731	0.2152	0.0592	0.2001	12.4535	36.7002	-25.5614
32	0.0105	0.0038	0.0096	0.0106	0.0023	0.0115	0.0118	0.0167	-0.0017	0.0006	0.0019	-0.0169	0.0361	-0.019	-0.001	0.1046	-0.0134	-0.0234	0.2084	-0.05	-0.0357	-2.385	31.668	-24.7681
33	0.0376	-0.0039	0.0099	0.0142	0.0157	0.0268	-0.0002	0.0612	0.0332	-0.0029	-0.0126	-0.0241	-0.0375	-0.0227	-0.0162	0.098	0.0624	-0.0383	0.2002	0.1782	-0.0384	2.5746	44.1585	-30.1981
34	0.0087	-0.0023	0.0062	0.0177	-0.0119	0.0091	0.0141	0.0369	0.0512	0.0276	-0.0058	-0.0088	-0.0317	-0.0041	0.0884	0.2379	0.1549	0.0089	0.1914	0.192	0.1123	2.6276	51.705	-26.3241
35	0.002	-0.0014	0.001	0.0112	-0.0023	0.0016	0.0015	0.004	0.0067	-0.0155	-0.0029	-0.0038	-0.0078	0.0034	-0.0049	0.4668	0.014	0.0911	0.2164	0.191	0.3829	5.5659	62.0538	-26.6353
36	0.0027	-0.0043	0.0075	0.0088	-0.0156	0.027	-0.0063	0.0123	-0.0008	0.0001	-0.0012	0.0128	-0.025	-0.0005	-0.0048	0.3436	0.17	-0.0539	0.2735	0.2882	0.2132	-4.5762	56.6439	-34.7805
37	0.0011	-0.0014	-0.0092	0.0182	-0.0051	0.0402	0.0302	0.0154	0.0397	-0.0184	-0.0082	-0.0078	-0.0492	0.0172	0.0412	0.23	0.058	0.0455	-0.0487	-0.0202	0.2304	5.0913	54.116	-7.6362
38	0.0026	-0.0067	0.0051	0.0132	-0.0098	0.0081	-0.0021	0.0083	0.0231	0.0089	-0.0175	-0.0009	-0.0327	-0.0002	-0.0051	0.4682	0.0918	0.0622	0.0322	0.021	0.4119	-0.8812	63.3402	-16.4056
39	0.0008	-0.0011	0.0006	0.0015	-0.0011	0.0006	0.0141	-0.0034	0.0071	-0.0014	-0.0004	-0.0011	-0.0073	0.0021	-0	0.6318	0.1595	-0.0623	0.3903	0.2151	0.5716	-9.8906	67.3922	-31.1823
40	0.0029	-0.0058	0.0036	0.01	-0.0066	0.0034	0.0125	0.0136	0.0293	-0.0116	-0.0007	0.0045	-0.0133	-0.0178	0.0147	0.2019	0.2382	-0.0142	0.2963	0.1252	0.2067	-13.6129	52.4498	-27.7333

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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