PDB-4h9u: Structure of Geobacillus kaustophilus lactonase, wild-type with Zn2+

ID or keywords:

Entry

Database: PDB / ID: 4h9u

Title

Structure of Geobacillus kaustophilus lactonase, wild-type 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: 2.099 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	4h9u.cif.gz	265.5 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4h9u_validation.pdf.gz	448.5 KB	Display	wwPDB validaton report
Full document	4h9u_full_validation.pdf.gz	450.5 KB	Display
Data in XML	4h9u_validation.xml.gz	26.8 KB	Display
Data in CIF	4h9u_validation.cif.gz	38.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/h9/4h9u ftp://data.pdbj.org/pub/pdb/validation_reports/h9/4h9u	HTTPS FTP

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Related structure data

Related structure data	4h9tC 4h9vC 4h9xC 4h9yC 4h9zC 4ha0C C: citing same article (ref.)
Similar structure data	3tnb-d 4ha0-d 6jst-1 3f4d-d 6jsu-d 4wvx-d 4h9z-d 6jst-2 3tn5-d 3tn3-d 4ker-1 3a3w-1 4ker-2 4pcn-d 4h9y-d 5vej-2 4xay-d 3so7-1 6fu6-d 4kes-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

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)	47.340, 157.122, 49.936
Angle α, β, γ (deg.)	90.000, 116.180, 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: (0.270367, -0.712584, 0.6474), (-0.712294, -0.600454, -0.363444), (0.647718, -0.362876, -0.669912)
Vector: 7.56682, 56.7556, 47.446301)

#1: Protein	Phosphotriesterase Mass: 36879.922 Da / Num. of mol.: 2 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.: 273 / 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: 2.26 Å³/Da / Density % sol: 45.56 %
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: 2.099→30 Å / Num. all: 37427 / Num. obs: 37427 / % possible obs: 98 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.6 % / R_merge(I) obs: 0.062 / Χ²: 0.875 / Net I/σ(I): 14.2

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	Χ²	Diffraction-ID	% possible all
2.1-2.14	3	0.418	1786	0.774	1	92.5
2.14-2.18	3.1	0.38	1824	0.811	1	95.9
2.18-2.22	3.3	0.377	1821	0.784	1	97.4
2.22-2.26	3.3	0.357	1871	1.57	1	96.4
2.26-2.31	3.6	0.321	1838	0.845	1	98
2.31-2.37	3.7	0.218	1902	0.796	1	98.1
2.37-2.42	3.7	0.194	1833	0.815	1	98.4
2.42-2.49	3.8	0.159	1895	0.785	1	98.5
2.49-2.56	3.8	0.132	1863	0.788	1	98.2
2.56-2.65	3.8	0.113	1887	0.775	1	98.8
2.65-2.74	3.8	0.118	1861	1.08	1	98.5
2.74-2.85	3.8	0.09	1899	0.853	1	98.9
2.85-2.98	3.8	0.071	1886	0.834	1	98.6
2.98-3.14	3.8	0.061	1884	0.832	1	99
3.14-3.33	3.8	0.054	1886	0.814	1	99.2
3.33-3.59	3.8	0.054	1895	0.978	1	99.2
3.59-3.95	3.7	0.054	1907	1.088	1	99.1
3.95-4.52	3.7	0.048	1878	0.9	1	99.2
4.52-5.69	3.6	0.045	1888	0.726	1	97.8
5.69-30	3.8	0.047	1923	0.698	1	98.9

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

R_factor: 33.56 / Model details: Phaser MODE: MR_AUTO

	Highest resolution	Lowest resolution
Rotation	3.5 Å	19.89 Å
Translation	3.5 Å	19.89 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: 2.099→19.889 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 0.25 / σ(F): 0 / Phase error: 23.77 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2168	1695	5.01 %	random
R_work	0.1725	-	-	-
all	0.1747	33812	-	-
obs	0.1747	33812	88.72 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 31.337 Å² / k_sol: 0.318 e/Å³

Displacement parameters

B_iso max: 121.37 Å² / B_iso mean: 32.5037 Å² / B_iso min: 4.27 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	4.4845 Å²	0 Å²	0.1237 Å²
2-	-	0.651 Å²	-0 Å²
3-	-	-	1.3652 Å²

Refinement step

Cycle: LAST / Resolution: 2.099→19.889 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5086	0	6	273	5365

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.012	5204
X-RAY DIFFRACTION	f_angle_d	1.288	7042
X-RAY DIFFRACTION	f_chiral_restr	0.084	758
X-RAY DIFFRACTION	f_plane_restr	0.006	930
X-RAY DIFFRACTION	f_dihedral_angle_d	14.752	1930

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	2333	X-RAY DIFFRACTION	POSITIONAL	0.062
1	2	B	2333	X-RAY DIFFRACTION	POSITIONAL	0.062

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 (%)
2.099-2.1607	0.2661	54	0.2042	1123	1177	37
2.1607-2.2303	0.2639	82	0.2145	1784	1866	59
2.2303-2.3099	0.305	122	0.2359	2447	2569	82
2.3099-2.4023	0.2361	172	0.1983	2910	3082	98
2.4023-2.5114	0.2588	160	0.1897	2983	3143	98
2.5114-2.6435	0.2454	143	0.1857	2969	3112	99
2.6435-2.8087	0.2257	169	0.194	2952	3121	99
2.8087-3.0249	0.2488	164	0.1964	2972	3136	99
3.0249-3.328	0.2249	141	0.1862	3003	3144	99
3.328-3.8067	0.2021	151	0.1648	2991	3142	99
3.8067-4.785	0.1821	157	0.131	3001	3158	99
4.785-19.8895	0.1845	180	0.1505	2982	3162	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	0.0078	0.0112	-0.0053	0.0181	-0.0071	0.0018	-0.001	0.0091	-0.0055	-0.0068	0.0351	-0.0323	0.0027	0.0296	0.0484	0.1536	0.0416	0.0719	0.1634	-0.1211	0.2903	15.1305	0.6505	9.8795
2	0.0489	0.002	-0.0074	0.0122	0.0139	0.0273	0.0155	-0.0253	-0.024	0.1809	-0.0197	-0.0419	-0.0001	0.021	-0.0009	0.2042	-0.052	-0.0034	0.0679	-0.0244	0.0616	4.518	15.425	27.1678
3	0	-0	-0	0.0001	0.0001	0.0002	0.0019	-0.0009	-0.001	-0.0073	-0.001	-0	0.0065	-0.0106	0	0.4812	0.0766	-0.0807	0.2739	0.0648	0.192	10.8963	9.8714	35.7147
4	0.0346	-0.0027	0.0159	0.0034	-0.01	0.0302	-0.0055	-0.0348	-0.0078	0.033	0.0152	-0.0078	-0.0036	-0.0086	0.02	0.5192	0.0318	-0.1186	0.1847	0.0587	0.1906	6.0543	-2.0353	27.2893
5	0.0405	-0.0056	-0.0107	0.0401	0.0056	0.0076	0.0629	-0.0811	-0.0291	0.0417	0.0117	-0.0415	0.0638	0.068	0.0464	0.102	0.0007	-0.0234	0.136	-0.0217	0.0961	9.2093	10.0526	20.0294
6	0.0123	0.0004	-0.0051	0.0003	-0.0002	0.0026	-0.0083	-0.0052	0.0153	0.0154	0.0158	-0.0263	-0.0194	0.0073	0.0467	0.3308	0.0738	-0.1872	0.2733	0.0184	0.3714	16.9672	3.0536	25.3905
7	0.1236	-0.0664	0.044	0.0442	0.0078	0.1887	0.0687	-0.006	-0.0039	0.0347	0.0947	0.0434	-0.0451	0.042	0.1423	0.0745	-0.016	0.0285	0.0814	0.0002	0.085	6.7176	18.5452	17.5964
8	0.0001	-0.0001	-0	0.0002	0	0.0001	0.0053	-0.0123	-0.0095	-0.002	0.0026	-0.0034	-0.0122	-0.008	0	0.2548	-0.0802	0.0836	0.1818	-0.0456	0.1737	8.9234	36.1798	13.4224
9	0.0093	0.0118	-0.006	0.016	-0.0151	0.022	-0.0104	0.0235	-0.0246	-0.0263	0.0251	-0.0257	-0.0291	0.0225	0.0246	0.1615	-0.2656	0.2144	0.2037	-0.0723	0.1501	14.9682	25.103	8.663
10	0.1058	0.0141	-0.0179	0.0938	-0.0203	0.0075	0.0001	-0.0309	-0.0304	0.0344	0.0276	-0.1831	-0.0013	0.1124	0.0878	-0.0303	-0.0137	-0.0048	0.1917	-0.0624	0.1506	12.9902	15.9704	13.9765
11	0.048	0.018	0.0146	0.022	0.0266	0.0343	-0.0061	-0.0036	0.0129	-0.0085	0.0098	0.0023	-0.0243	0.0117	0.0093	0.1609	-0.0366	-0.0966	0.0887	0.0088	0.1025	-5.7925	27.6817	9.3591
12	0.0003	-0.0001	0.0012	0.0248	-0.0055	0.0042	-0.035	0.0402	-0.0141	-0.0452	0.0349	-0.0322	-0.0466	0.0475	-0.0234	0.215	-0.1962	0.147	0.2017	-0.0191	0.0147	7.7916	21.613	4.637
13	0.1093	-0.0432	0.0017	0.0715	-0.0063	0.0018	-0.0226	-0.0153	-0.015	-0.1245	0.0297	0.0876	-0.0371	-0.0011	0.0702	0.0793	-0.0702	-0.169	0.0141	-0.0714	-0.0983	-5.2142	15.2902	4.9924
14	0.0897	-0.0358	-0.0133	0.0418	-0.0205	0.0325	-0.0405	-0.0823	0.0168	-0.0053	-0.0285	0.0699	-0.0171	-0.0538	-0.0408	0.131	-0.0846	-0.0687	0.0973	-0.0307	0.0658	-8.0478	10.1235	11.1117
15	0.0081	0.0093	0.0022	0.0114	0.0026	0.0007	0.0187	0.014	-0.0053	0.0011	-0.0011	0.008	0.0019	0.0038	0.0066	0.1142	-0.0807	0.0078	0.4011	-0.0053	0.3946	-16.5938	4.34	14.7469
16	0.0446	0.0016	-0.0063	0.0141	0.0215	0.0362	-0.0036	0.0173	-0.041	-0.0342	-0.0071	0.0386	0.0425	-0.0421	-0.0169	0.1904	-0.1133	-0.0617	0.1721	-0.0902	0.2367	-9.4679	0.8733	3.1225
17	0.0501	-0.014	0.0401	0.1611	0.0374	0.0642	0.0785	-0.0127	0.0309	0.1146	-0.0163	0.0511	0.0147	0.0048	0.0765	0.2734	-0.0697	0.0809	0.1442	-0.0449	0.1029	-3.9212	11.3425	29.2516
18	0.0132	0.023	-0.0209	0.0533	-0.0464	0.0404	-0.019	0.0062	-0.0295	-0.0344	0.0125	0.028	0.072	-0.0302	-0.0095	0.3413	-0.152	0.1214	0.3045	0.0586	0.3016	-8.931	0.1093	22.9687
19	0.0142	-0.0021	-0.0009	0.0067	-0.0003	0.0049	0.0043	-0.0337	-0.0067	0.0196	0.0211	0.0058	0.0176	-0.0561	0.0001	0.6007	-0.1632	-0.0233	0.3811	-0.0543	0.6201	-10.848	-10.1671	8.5714
20	0.0262	0.0019	0.0038	-0.0002	0.001	0.0044	0.0163	0.0179	-0.0196	-0.0257	0.0241	-0.0286	0.0073	0.0152	0.1019	0.1054	-0.0089	0.0213	-0.039	-0.0844	0.0221	2.0452	-1.5742	5.9806
21	0.0119	0.0019	-0.0013	0.0081	-0.0001	0.0006	-0.0032	-0.0186	0.0259	0.0531	0.0244	-0.0103	-0.01	-0.0008	0.0773	0.5334	0.0782	-0.2596	0.1627	-0.0206	0.2437	17.6808	41.9616	50.4719
22	0.0127	0.0143	-0.0234	0.0187	-0.036	0.093	-0.0631	0.0706	-0.0881	-0.0124	-0.0143	-0.0802	0.0179	-0.0161	-0.2458	0.0358	-0.082	-0.0082	0.1638	-0.0159	0.1468	15.461	34.3553	26.6055
23	0.0022	0.0011	-0.0016	0.0029	-0.0006	0.0034	0.0083	-0.0041	0.0137	-0.0156	0.0012	-0.0278	0.0081	0.0092	-0	0.1954	0.0515	-0.0013	0.4902	-0.1104	0.4837	26.6747	30.0104	27.0497
24	0.0073	0.0113	0.0036	0.0275	0.0029	0.0066	-0.0002	0.0265	0.0184	-0.0035	0.0104	-0.0147	-0.0128	0.0324	-0.0012	0.0945	-0.0719	0.0021	0.3344	-0.2114	0.5405	28.3807	43.6629	33.9019
25	0.0977	-0.0211	0.072	0.0045	-0.0229	0.1014	-0.0158	-0.016	0.0435	0.0753	0.0326	-0.1037	-0.0181	0.0186	0.0763	-0.0736	-0.0269	-0.2136	0.0176	-0.0591	0.009	15.9436	36.8312	36.401
26	0.049	-0.0155	0.022	0.0448	-0.0007	0.0263	-0.0004	-0.0004	0.0058	-0.0046	0.011	-0.0166	0.003	0.0113	0.0233	0.1984	0.0827	-0.2217	0.1383	-0.0626	0.2975	26.5037	33.5329	40.3984
27	0.0058	-0.0216	-0.0004	0.0648	-0.0049	0.0035	-0.085	0.0574	0.055	0.11	-0.0174	-0.0854	-0.0047	-0.0202	-0.1434	0.0884	-0.0295	-0.0573	0.0958	-0.0209	0.1318	7.6626	34.3738	33.3358
28	0.0002	-0	-0.0001	0.0028	-0.0006	0.0009	-0.0038	0.0091	0.0085	0.0097	-0.0017	0.0092	-0.0006	-0.0233	0	0.436	-0.1184	0.1589	0.4131	-0.0307	0.4353	-7.0106	23.7374	31.1458
29	0.0535	-0.0147	-0.0442	0.0228	0.0069	0.0375	-0.0564	0.0394	-0.0453	0.0632	-0.0294	0.0514	0.0695	-0.071	-0.2084	0.5058	-0.1881	0.304	0.2042	-0.0632	0.1441	-0.5562	27.8025	42.2702
30	0.0951	0.1266	0.0958	0.2403	0.0279	0.2498	-0.0244	0.015	0.0236	0.1061	-0.0461	0.0911	-0.0018	-0.0957	-0.0259	0.2395	-0.0016	-0.0142	0.0855	0.0025	0.0528	8.8602	32.7968	40.7701
31	0.0015	0.001	-0.0022	0.0058	-0.0074	0.0102	-0.0411	0.0133	0.0038	-0.0252	-0.0285	0.0216	-0.0277	-0.0122	0.0001	0.1501	0.0277	-0.0433	0.3414	-0.1062	0.4474	-7.5524	40.7894	27.4395
32	0.0145	0.0091	0.0039	0.0048	0.0041	0.0019	-0.026	0.0209	-0.0277	0.0723	-0.0238	0.0577	0.0273	-0.0358	-0.089	0.2074	-0.2044	0.3371	0.2016	-0.0987	0.309	-2.6271	36.4723	41.5982
33	0.211	-0.0377	0.0749	0.0435	0.0798	0.2758	-0.0074	0.0963	0.0453	0.0047	-0.1579	0.2625	-0.0157	-0.1329	-0.3041	0.1049	0.0106	0.0417	0.1339	-0.0742	0.2792	-1.4055	49.4115	35.2444
34	0.0369	0.0205	0.0242	0.0179	0.0104	0.0175	-0.1002	0.11	0.0181	-0.1199	-0.0098	0.1595	-0.0935	0.0063	-0.0034	0.2112	-0.017	0.0428	0.1443	-0.0031	0.3243	5.3913	52.3249	31.1836
35	0.0015	-0.0011	0.0003	0.0007	-0.0005	0.0038	-0.0187	0.0275	0.0061	-0.0471	-0.0203	0.0116	0.0186	0.0022	0	0.4145	0.0211	-0.0672	0.2634	0.1248	0.2751	9.6538	60.5584	25.3094
36	0.0119	0.0024	-0.0161	0.005	-0.007	0.0233	-0.0536	0.0006	-0.03	0.0586	-0.0397	0.0308	0.0324	-0.029	-0.0108	0.1912	-0.007	-0.0429	0.0557	-0.0318	0.2415	6.4968	61.7772	38.9691
37	0.1064	0.0003	-0.0097	0.0495	0.0138	0.0057	-0.0175	0.0725	0.0169	-0.05	0.0187	-0.0363	-0.0261	-0.0167	-0.0729	0.1842	-0.0956	0.1228	0.194	-0.0473	0.1945	17.3685	42.0333	21.101
38	0.0223	0.0129	0.022	0.0104	0.017	0.0282	-0.0241	0.0308	-0.0595	-0.0711	0.01	-0.0576	0.061	0.0069	-0.0007	0.2811	-0.1462	0.0825	0.1729	-0.0054	0.243	20.0137	54.6458	26.3031
39	0.0291	0.012	0.0055	0.0256	-0.0002	0.0334	0.0097	-0.016	0.0066	0.0117	0.0066	-0.0117	0.0004	-0.002	0.0173	0.2136	-0.1235	-0.0425	0.053	0.0295	0.2259	17.5099	67.3999	38.4613
40	0.0241	-0.0048	0.0029	0.0013	-0	0.001	0.0055	-0.0018	0.0145	0.0518	0.0196	-0.0029	0.0344	0.0057	0.0063	0.2959	-0.0127	-0.0192	0.0808	-0.0177	0.1275	13.1769	54.008	45.3946

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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