PDB-4ha0: Structure of Geobacillus kaustophilus lactonase, mutant R230D wit...

ID or keywords:

Entry

Database: PDB / ID: 4ha0

Title

Structure of Geobacillus kaustophilus lactonase, mutant R230D 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: 1.902 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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Validation report

Summary document	4ha0_validation.pdf.gz	456.2 KB	Display	wwPDB validaton report
Full document	4ha0_full_validation.pdf.gz	466.4 KB	Display
Data in XML	4ha0_validation.xml.gz	27.8 KB	Display
Data in CIF	4ha0_validation.cif.gz	39.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ha/4ha0 ftp://data.pdbj.org/pub/pdb/validation_reports/ha/4ha0	HTTPS FTP

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Related structure data

Related structure data	4h9tC 4h9uC 4h9vC 4h9xC 4h9yC 4h9zC C: citing same article (ref.)
Similar structure data	4h9u-d 6jst-1 3ojg-1 4xay-d 3wml-1 6jst-2 3tnb-d 6jsu-d 3tn5-d 4wvx-d 4ker-1 6jss-1 4h9z-d 4kes-1 3a3x-1 4h9y-d 2r1k-2 6gbk-d 6g3m-1 4xd6-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 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)	69.974, 76.218, 134.765
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P22₁2₁

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: (-1, -0.000111, -1.75479), (-0.000111, 0.999999, -0.001411), (1.77051)
Vector: -34.988602, 0.026198, 67.353897)

#1: Protein	Phosphotriesterase Mass: 36837.820 Da / Num. of mol.: 2 / Mutation: R230D 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.: 283 / 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: 2.44 Å³/Da / Density % sol: 49.57 %
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: 1.311 Å

Detector

Type: ADSC QUANTUM 315 / Detector: CCD / Date: Mar 17, 2011

Radiation

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

Radiation wavelength

Wavelength: 1.311 Å / Relative weight: 1

Reflection

Resolution: 1.9→30 Å / Num. all: 56082 / Num. obs: 56082 / % possible obs: 97.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5.9 % / R_merge(I) obs: 0.104 / Χ²: 2.083 / Net I/σ(I): 7.1

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	Χ²	Diffraction-ID	% possible all
1.9-1.93	5.9	0.406	2786	0.582	1	99.3
1.93-1.97	6.2	0.438	2778	0.657	1	98.9
1.97-2.01	6.3	0.358	2835	0.745	1	99.1
2.01-2.05	6.4	0.321	2823	0.892	1	99.9
2.05-2.09	6.4	0.29	2799	0.996	1	99.2
2.09-2.14	6.3	0.259	2814	1.145	1	99.1
2.14-2.19	6.2	0.238	2802	1.264	1	98.8
2.19-2.25	6.1	0.206	2819	1.353	1	98.7
2.25-2.32	6.1	0.202	2803	1.527	1	99.2
2.32-2.39	6	0.181	2799	1.626	1	98
2.39-2.48	5.9	0.163	2775	1.718	1	97.8
2.48-2.58	5.8	0.147	2802	2.036	1	97.5
2.58-2.7	5.7	0.132	2746	2.131	1	96.2
2.7-2.84	5.5	0.119	2786	2.335	1	97.6
2.84-3.02	5.5	0.101	2781	2.411	1	96.8
3.02-3.25	5.4	0.091	2754	2.982	1	95.7
3.25-3.57	5.3	0.086	2761	3.867	1	95.1
3.57-4.09	5.2	0.084	2806	4.815	1	95.8
4.09-5.15	5.3	0.082	2787	5.473	1	94.5
5.15-30	5.5	0.076	3026	4.973	1	97.6

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

Model details: Phaser MODE: MR_AUTO

	Highest resolution	Lowest resolution
Rotation	3.5 Å	19.97 Å
Translation	3.5 Å	19.97 Å

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Processing

Software

Name	Version	Classification
SCALEPACK		data scaling
PHASER	2.3.0	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: 1.902→19.977 Å / Occupancy max: 1 / Occupancy min: 0.8 / SU ML: 0.28 / σ(F): 0 / Phase error: 38.02 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.3032	2845	5.09 %	random
R_work	0.2589	-	-	-
all	0.2611	55872	-	-
obs	0.2611	55872	97.45 %	-

Solvent computation

Shrinkage radii: 0.47 Å / VDW probe radii: 0.8 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 70.052 Å² / k_sol: 0.383 e/Å³

Displacement parameters

B_iso max: 153.28 Å² / B_iso mean: 46.9088 Å² / B_iso min: 12.95 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-5.0568 Å²	0 Å²	0 Å²
2-	-	1.8358 Å²	-0 Å²
3-	-	-	6.8601 Å²

Refinement step

Cycle: LAST / Resolution: 1.902→19.977 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5080	0	6	283	5369

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	5198
X-RAY DIFFRACTION	f_angle_d	1.194	7036
X-RAY DIFFRACTION	f_chiral_restr	0.079	758
X-RAY DIFFRACTION	f_plane_restr	0.006	930
X-RAY DIFFRACTION	f_dihedral_angle_d	16.566	1924

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	2330	X-RAY DIFFRACTION	POSITIONAL	0.032
1	2	B	2330	X-RAY DIFFRACTION	POSITIONAL	0.032

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.9018-1.9345	0.3715	135	0.3206	2611	2746	98
1.9345-1.9697	0.3529	155	0.3285	2627	2782	99
1.9697-2.0075	0.3683	153	0.3045	2670	2823	99
2.0075-2.0485	0.3176	145	0.2899	2675	2820	100
2.0485-2.093	0.35	142	0.2906	2653	2795	99
2.093-2.1416	0.3802	151	0.2862	2646	2797	99
2.1416-2.1951	0.3058	132	0.2766	2678	2810	99
2.1951-2.2544	0.297	140	0.2754	2673	2813	99
2.2544-2.3206	0.3097	150	0.2695	2649	2799	99
2.3206-2.3954	0.2815	144	0.2696	2633	2777	98
2.3954-2.4809	0.3379	124	0.2692	2665	2789	98
2.4809-2.58	0.3293	151	0.2758	2653	2804	97
2.58-2.6971	0.3194	145	0.2664	2598	2743	96
2.6971-2.839	0.3113	154	0.2663	2623	2777	98
2.839-3.0163	0.3463	137	0.2647	2639	2776	97
3.0163-3.2482	0.3388	130	0.262	2617	2747	96
3.2482-3.5735	0.3152	130	0.2626	2631	2761	95
3.5735-4.0867	0.2615	142	0.2384	2644	2786	96
4.0867-5.1343	0.2363	130	0.2171	2656	2786	95
5.1343-19.978	0.2872	155	0.2466	2786	2941	95

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	0.1062	-0.1255	0.0728	0.1667	-0.111	0.0854	-0.0166	0.1692	-0.0297	-0.0537	-0.0699	-0.0046	0.0711	-0.0141	-0.2736	0.2564	0.0872	0.0784	0.7436	-0.6401	0.7337	9.9299	-45.3643	23.7987
2	0.005	-0.017	0.0073	0.1148	0.0219	0.4564	0.0971	0.1928	-0.0457	0.1063	0.0576	-0.019	0.0579	0.3036	-0.1714	0.3097	0.0317	-0.0604	0.7075	-0.4568	0.5202	-14.0133	-37.5448	23.4577
3	0.0203	0.0068	-0.0082	0.0305	-0.0183	0.0114	-0.0076	-0.0252	0.0044	0.0185	0.0065	-0.0114	-0.0267	0.005	-0.0284	0.4865	0.0203	-0.1452	0.7932	-0.5319	0.7268	-17.0245	-48.8995	20.6334
4	0.0325	-0.0009	-0.0172	0.0402	-0.0159	0.0665	-0.0116	0.1462	-0.0217	-0.0423	-0.0159	0.0386	-0.0114	0.0933	-0.0933	0.4696	-0.0021	0.065	1.4199	-0.7618	0.7411	-5.4505	-46.9836	11.4245
5	0.1382	-0.0215	-0.1154	0.0971	-0.0523	0.1795	0.0443	0.2827	-0.1804	0.0072	-0.0119	-0.0007	-0.0122	0.1322	-0.0198	0.3493	0.0999	-0.0178	0.5177	-0.6164	0.7105	-4.32	-40.6927	24.4425
6	0.0665	0.0192	-0.0619	0.1258	-0.0386	0.0615	-0.0197	0.0703	-0.042	-0.0169	0.0079	0.0485	0.0549	0.0022	0.0097	0.3547	-0.1236	-0.001	0.6178	-0.555	0.6743	-4.2668	-52.4266	22.1782
7	0.778	0.2664	0.3283	0.1676	0.047	0.1947	-0.0026	0.46	-0.4119	-0.2007	0.4493	-0.3143	0.0656	0.4408	0.9124	0.2464	-0.0025	-0.0437	0.3571	-0.2503	0.331	-6.8576	-34.0652	30.0668
8	0.0761	-0.0258	0.022	0.0085	-0.0067	0.0064	0.1067	0.0054	0.0697	-0.0612	0.0852	-0.0328	-0.0925	0.0523	0.0263	0.3012	0.0585	-0.0332	0.2279	-0.1025	0.3451	-11.4526	-26.3298	45.8754
9	0.1341	0.0035	0.0216	0.0091	0.0251	0.0355	-0.0803	0.1394	-0.1879	-0.0686	0.0143	-0.087	-0.0572	0.0264	-0.1962	0.1674	0.0472	0.0164	0.0735	-0.2859	0.3228	-0.9814	-34.0958	42.6251
10	0.5479	0.1522	0.0795	0.0703	0.0822	0.1313	-0.1534	0.3259	0.0487	-0.1241	0.0423	0.1387	-0.1424	-0.1949	-0.1045	0.2488	-0.0038	0.05	0.3544	-0.2019	0.4539	-1.264	-38.7235	32.9402
11	0.0081	0.0115	-0.0064	0.0359	-0.0153	0.0079	0.0264	0.0222	0.11	-0.1012	0.1446	0.0674	-0.0541	-0.0074	-0.0003	0.2964	0.0156	-0.112	0.3521	0.0422	0.6284	-6.4173	-16.662	32.326
12	0.1372	-0.1001	0.151	0.1575	-0.1621	0.1905	0.0645	0.1548	-0.017	-0.2518	-0.066	0.025	-0.18	0.0655	-0.2652	0.1865	0.0009	-0.0112	0.3849	-0.1009	-0.1215	3.0543	-28.3642	37.0918
13	0.0988	0.0578	-0.0318	0.0763	-0.0685	0.1637	0.1214	0.8655	0.2368	-0.098	0.0214	-0.0111	0.0963	-0.0933	0.0338	0.3432	-0.0003	-0.0138	0.623	0.1009	0.6771	3.5835	-20.7802	24.6795
14	0.0788	0.0226	0.0113	0.0532	0.0256	0.0197	0.1386	0.2696	-0.131	-0.0582	-0.0502	0.2178	-0.0169	-0.148	0.0791	0.2488	-0.0419	-0.0141	1.1517	0.0276	0.9229	0.3888	-23.1635	17.1568
15	0.0011	-0.0009	-0.0009	0.0022	0.0042	0.0074	0.0427	0.0206	0.0406	-0.0546	0.0389	0.0798	-0.0704	0.0863	0.0004	0.7279	0.1404	-0.1563	1.5353	0.0637	0.689	-1.6234	-20.5666	6.9656
16	0.0649	0.0347	0.1131	0.0796	-0.0122	0.3389	-0.0568	0.1019	0.0715	-0.0694	0.0964	0.0096	0.0251	-0.0208	-0.0063	0.403	0.0024	-0.0079	1.3256	-0.1296	0.7775	11.289	-22.9327	11.7186
17	0.0674	-0.0927	0.0572	0.4202	-0.369	0.341	0.0547	0.2326	-0.0523	-0.1112	-0.2011	0.0977	0.0705	0.2674	-0.1932	0.4899	0.0354	0.0418	1.1139	-0.4455	0.7072	-15.3441	-33.3487	14.8829
18	0.0462	0.1051	0.1406	0.2672	0.341	0.4563	-0.072	0.2029	0.0152	-0.1117	0.0988	0.0448	-0.0339	0.1685	0.0327	0.4621	0.0694	-0.0388	1.8176	-0.2997	0.8795	-5.2649	-32.0604	5.5293
19	0.0032	0.0037	0.0052	0.0046	0.0084	0.017	-0.1026	0.0052	-0.0409	-0.0119	-0.1085	-0.0062	0.0292	0.0096	-0.0003	0.8725	0.0601	-0.078	1.4401	-0.2668	0.7583	11.6446	-29.2702	0.8437
20	0.0014	0.0038	-0.0035	0.2141	0.0225	0.2928	0.0118	0.1369	-0.0062	0.0094	0.0347	0.0314	-0.0073	-0.1322	0.19	0.4543	0.1414	-0.0836	1.0449	-0.3399	0.4828	12.0557	-34.4835	15.7281
21	0.0397	0.0718	0.0386	0.1431	0.0609	0.0441	-0.0585	0.1426	-0.2513	-0.1413	0.0443	0.0354	0.0672	-0.0227	0.0392	0.1128	0.0577	0.1702	-0.089	-0.4591	0.6178	-44.9136	-45.3356	43.6157
22	0.0196	-0.0098	0.0244	0.03	-0.0131	0.0435	-0.0029	0.1801	-0.0831	-0.2089	0.037	-0.3637	0.0533	0.2842	0.0258	0.1206	0.1064	0.1542	-0.2419	-0.3745	0.098	-20.9682	-37.5231	43.9505
23	0.0379	-0.0245	-0.0077	0.0152	0.0053	0.0014	-0.0394	0.0084	-0.0045	0.0258	-0.0571	0.0016	-0.0381	0.0131	-0.0401	0.3981	-0.0405	0.0491	0.1419	-0.0115	0.9832	-17.9587	-48.8549	46.789
24	0.0617	-0.0058	0.0418	0.0073	-0.0038	0.0328	0.0582	0.0114	-0.141	-0.0309	0.0683	-0.1396	-0.0512	-0.0243	0.0041	0.2485	0.022	0.0362	0.204	0.0535	0.4276	-29.5298	-46.9252	55.9924
25	0.2086	0.0125	-0.0449	0.1013	0.1218	0.1299	-0.0399	0.2537	-0.2216	-0.2311	-0.0423	-0.115	-0.2046	0.052	-0.1392	0.1517	-0.0112	0.0692	-0.1816	-0.2593	0.1089	-30.6661	-40.6586	42.9694
26	0.0529	-0.0346	-0.0298	0.0507	0.054	0.0602	-0.0062	0.0017	-0.0577	-0.0425	0.042	-0.0316	0.0556	0.0271	0.0741	0.3573	-0.0477	0.2478	0.0823	-0.072	0.6358	-30.7162	-52.3783	45.2483
27	0.1134	0.0624	0.099	0.2889	0.0141	0.0929	-0.1491	0.2308	-0.0172	-0.1269	0.0164	-0.1482	0.0077	0.0647	-0.1629	0.2211	-0.0075	0.0429	-0.004	-0.1948	0.5692	-28.1316	-34.0459	37.34
28	0.0206	0.0045	0.0106	0.0016	0.0014	0.0056	0.1321	0.0303	0.0575	0.0486	0.0484	0.054	-0.056	-0.0022	0.0018	0.4476	-0.0255	0.098	0.6836	-0.0779	0.5284	-23.5339	-26.3243	21.5144
29	0.1187	0.0551	0.2918	0.0287	0.1436	0.7284	-0.0198	0.3728	-0.0018	-0.0968	-0.0937	0.1331	-0.2009	0.0204	-0.2452	0.2789	0.0022	-0.0163	0.5441	-0.2471	0.5249	-34.0032	-34.0895	24.7697
30	0.0921	0.0243	-0.0235	0.2178	-0.1653	0.1245	0.054	0.2087	-0.3667	0.0911	-0.0264	-0.0073	-0.0119	0.0613	0.2248	0.1696	-0.0466	-0.0297	0.193	-0.2151	0.5003	-33.7244	-38.7025	34.4679
31	0.0305	-0.0232	0.0228	0.0274	-0.0004	0.0599	-0.0011	0.0479	0.0476	0.0475	-0.0041	-0.031	-0.0481	-0.0132	-0.0061	0.2651	-0.1077	-0.041	0.2737	0.1483	0.3414	-28.5695	-16.6438	35.0514
32	0.0778	0.0186	0.0579	0.0075	0.0039	0.2076	-0.2183	0.345	0.0062	-0.1131	-0.2946	-0.1637	-0.1692	0.0038	-0.1031	0.2953	-0.0164	-0.0152	0.3046	0.0033	0.7423	-38.0394	-28.3517	30.3019
33	1.8061	-0.146	-0.1854	0.5757	-0.3978	0.3299	0.0088	0.6258	-0.0687	-0.3355	0.0133	0.169	0.2572	-0.0982	0.3661	0.0837	-0.016	0.024	0.0885	0.0683	0.038	-38.5722	-20.7562	42.7038
34	0.5371	0.1262	-0.4981	0.3371	-0.1546	0.8727	0.1305	0.2071	0.132	-0.1438	-0.025	0.0923	-0.147	-0.2037	0.2485	0.1144	0.0009	0.0325	-0.0029	0.129	-0.2175	-35.3773	-23.1652	50.226
35	0.2685	-0.1298	-0.0321	0.0734	0.0219	0.008	0.0832	-0.1758	0.1166	0.0318	0.0358	-0.1283	-0.0981	-0.0716	0.0435	0.4242	0.0092	-0.0106	0.2205	-0.0727	0.1984	-33.3643	-20.5116	60.4167
36	0.0895	0.0349	0.0085	0.0386	0.029	0.0303	0.0266	0.0885	-0.0543	-0.1034	0.1565	-0.0428	0.1399	0.0108	0.1087	0.2917	0.0605	0.0576	0.2374	-0.0085	0.1156	-46.276	-22.8876	55.6674
37	0.1275	0.0581	0.0059	0.0672	0.0298	0.1337	-0.0272	-0.0382	-0.0643	0.0178	0.0356	-0.0539	0.08	-0.0298	0.061	0.1276	0.0062	-0.0285	0.1614	-0.0304	0.0822	-19.6914	-33.4671	52.4625
38	0.0465	-0.0567	-0.0484	0.2615	0.1421	0.0931	0.0008	-0.2626	-0.0161	0.1965	0.1368	-0.0712	-0.1127	-0.0331	0.1814	0.1849	-0.0161	-0.0196	0.2629	0.044	0.0048	-29.7099	-32.0104	61.8754
39	0.0654	-0.0179	0.0669	0.1025	-0.0462	0.0753	-0.022	0.0538	-0.0833	-0.0341	-0.0473	0.0296	0.0609	-0.0606	-0.1588	0.3677	0.0046	0.1772	0.3495	-0.0212	0.1018	-46.6319	-29.2042	66.5486
40	0.1585	-0.4179	0.0344	1.1444	-0.0724	0.037	0.0301	0.1702	-0.2285	-0.2012	-0.0432	0.1159	0.0469	-0.0354	0.0339	0.1502	-0.0202	0.0965	0.0402	-0.0578	0.4661	-47.0417	-34.4389	51.6775

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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