PDB-4il0: Crystal structure of GlucDRP from E. coli K-12 MG1655 (EFI target...

ID or keywords:

Entry

Database: PDB / ID: 4il0

Title

Crystal structure of GlucDRP from E. coli K-12 MG1655 (EFI target EFI-506058)

Components

Glucarate dehydratase-related protein

Keywords

LYASE /

TIM-barrel /

dehydratase / GlucD /

Structural Genomics

Function / homology

Function and homology information

cellular catabolic process /

Lyases; Carbon-oxygen lyases; Hydro-lyases / amino acid catabolic process /

lyase activity /

metal ion binding
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.8 Å

Authors

Lukk, T. / Ghasempur, S. / Imker, H.J. / Gerlt, J.A. / Nair, S.K. / Enzyme Function Initiative (EFI)

Citation

Journal: to be published
Title: Glucarate dehydratase and its related protein from Escherichia coli form a heterotetrameric complex.
Authors: Lukk, T. / Ghasempur, S. / Imker, H.J. / Nair, S.K. / Gerlt, J.A.

History

Deposition	Dec 28, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 16, 2013	Provider: repository / Type: Initial release
Revision 1.1	Sep 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / 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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Download

PDBx/mmCIF format	4il0.cif.gz	1.3 MB	Display	PDBx/mmCIF format
PDB format	pdb4il0.ent.gz	1.1 MB	Display	PDB format
PDBx/mmJSON format	4il0.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/il/4il0 ftp://data.pdbj.org/pub/pdb/validation_reports/il/4il0	HTTPS FTP

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Related structure data

Related structure data	4gypSC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3n6j-d 3pfr-d 4hn8-1 1jdf-d 3n6h-d 4g8t-d 1ec9-d 1ec8-d 1ecq-d 1ec7-d 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
Other databases	TargetTrack: EFI-506058

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#50 - Feb 2004 Glycolytic Enzymes similarity (2)

Deposited unit

A: Glucarate dehydratase-related protein

B: Glucarate dehydratase-related protein

C: Glucarate dehydratase-related protein

D: Glucarate dehydratase-related protein

E: Glucarate dehydratase-related protein

F: Glucarate dehydratase-related protein

G: Glucarate dehydratase-related protein

H: Glucarate dehydratase-related protein

hetero molecules

410 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Glucarate dehydratase-related protein

B: Glucarate dehydratase-related protein

E: Glucarate dehydratase-related protein

F: Glucarate dehydratase-related protein

hetero molecules

defined by author&software
205 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Glucarate dehydratase-related protein

D: Glucarate dehydratase-related protein

G: Glucarate dehydratase-related protein

H: Glucarate dehydratase-related protein

hetero molecules

defined by author&software
205 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	86.090, 94.030, 155.200
Angle α, β, γ (deg.)	101.470, 96.740, 79.860
Int Tables number	1
Space group name H-M	P1

#1: Protein	Glucarate dehydratase-related protein / GDH-RP / GlucDRP Mass: 51075.758 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K-12 substr. MG1655 / Gene: gudX / Plasmid: pET15 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q46915, Lyases; Carbon-oxygen lyases; Hydro-lyases
#2: Chemical	ChemComp-CIT / CITRIC ACID / Citric acid Mass: 192.124 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₆H₈O₇
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 481 / 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: 2.96 Å³/Da / Density % sol: 58.38 %
Crystal grow	Temperature: 282 K / Method: vapor diffusion, hanging drop / pH: 4.6 Details: Protein solution was at 20 mg/mL containing 50 mM Tris (pH 7.5), 100 mM NaCl, 10 mM EDTA and 10 mM bME. Mother liqueur contained 0.2 M Na citrate (pH 4.6), 20% PEG 3,350. 20% glycerol was ...Details: Protein solution was at 20 mg/mL containing 50 mM Tris (pH 7.5), 100 mM NaCl, 10 mM EDTA and 10 mM bME. Mother liqueur contained 0.2 M Na citrate (pH 4.6), 20% PEG 3,350. 20% glycerol was used as the cryoprotectant, vapor diffusion, hanging drop, temperature 282K

Crystal

Density Matthews: 2.96 Å³/Da / Density % sol: 58.38 %

Crystal grow

Temperature: 282 K / Method: vapor diffusion, hanging drop / pH: 4.6
Details: Protein solution was at 20 mg/mL containing 50 mM Tris (pH 7.5), 100 mM NaCl, 10 mM EDTA and 10 mM bME. Mother liqueur contained 0.2 M Na citrate (pH 4.6), 20% PEG 3,350. 20% glycerol was ...

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-D / Wavelength: 0.97859 Å

Detector

Type: RAYONIX MX-300 / Detector: CCD / Date: Dec 12, 2012

Radiation

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

Radiation wavelength

Wavelength: 0.97859 Å / Relative weight: 1

Reflection

Resolution: 2.8→30 Å / Num. all: 115292 / Num. obs: 112207 / % possible obs: 97.3 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / B_iso Wilson estimate: 36.789 Å² / R_merge(I) obs: 0.143 / R_sym value: 0.143 / Net I/σ(I): 9.47

Reflection shell

Resolution (Å)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. unique obs	Diffraction-ID	% possible all
2.8-2.87	0.539	2.33	21361	8417	1	97.8
2.87-2.95	0.479	2.62	20482	8089	1	97.7
2.95-3.04	0.452	2.78	20091	7908	1	97.8
3.04-3.13	0.35	3.62	19443	7676	1	97.6
3.13-3.23	0.289	4.48	18857	7428	1	97.6
3.23-3.35	0.236	5.55	18158	7158	1	97.7
3.35-3.47	0.216	6.33	17508	6911	1	97.4
3.47-3.61	0.173	7.85	16933	6692	1	97.5
3.61-3.78	0.139	9.68	16057	6378	1	97.5
3.78-3.96	0.121	11.33	15310	6091	1	97.2
3.96-4.17	0.112	13.07	14603	5782	1	97.3
4.17-4.43	0.097	14.37	13777	5490	1	97.5
4.43-4.73	0.09	15.46	13079	5203	1	97.9
4.73-5.11	0.079	16.45	12022	4798	1	97.8
5.11-5.6	0.093	15.17	11239	4432	1	97.7
5.6-6.26	0.09	15.53	10214	4024	1	97.6
6.26-7.23	0.074	17.78	8958	3542	1	97.8
7.23-8.85	0.045	23.9	7285	2949	1	97.5
8.85-12.52	0.032	29.58	5584	2301	1	97.4
12.52-30	0.033	28.88	2294	938	1	72.7

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHENIX	1.8_1066	refinement
PDB_EXTRACT	3.11	data extraction
HKL-3000		data collection
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4GYP

4gyp

Resolution: 2.8→19.86 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.8459 / SU ML: 0.36 / σ(F): 1.99 / Phase error: 23.29 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2313	5609	5 %	random
R_work	0.1733	-	-	-
all	0.226	115249	-	-
obs	0.1762	112188	97.61 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso max: 136.47 Å² / B_iso mean: 27.6265 Å² / B_iso min: 0 Å²

Refinement step

Cycle: LAST / Resolution: 2.8→19.86 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	26575	0	116	481	27172

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	27320
X-RAY DIFFRACTION	f_angle_d	1.253	37186
X-RAY DIFFRACTION	f_chiral_restr	0.074	4061
X-RAY DIFFRACTION	f_plane_restr	0.007	4901
X-RAY DIFFRACTION	f_dihedral_angle_d	15.787	9852

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.7999-2.8316	0.2965	189	0.2433	3595	3784	98
2.8316-2.8649	0.3113	188	0.2442	3555	3743	98
2.8649-2.8997	0.3224	186	0.2381	3549	3735	98
2.8997-2.9363	0.3342	188	0.2504	3575	3763	98
2.9363-2.9748	0.3416	187	0.2525	3535	3722	98
2.9748-3.0154	0.3175	186	0.2359	3537	3723	98
3.0154-3.0583	0.2951	190	0.2318	3610	3800	98
3.0583-3.1038	0.3041	184	0.2165	3511	3695	97
3.1038-3.1521	0.283	188	0.2157	3572	3760	98
3.1521-3.2036	0.274	187	0.2093	3545	3732	98
3.2036-3.2586	0.2852	186	0.2024	3542	3728	98
3.2586-3.3176	0.2788	188	0.1999	3568	3756	97
3.3176-3.3811	0.2621	187	0.1884	3555	3742	98
3.3811-3.4498	0.2656	189	0.1855	3582	3771	97
3.4498-3.5244	0.2314	184	0.1855	3487	3671	98
3.5244-3.6059	0.254	187	0.1801	3564	3751	97
3.6059-3.6955	0.2146	186	0.1702	3541	3727	97
3.6955-3.7948	0.2309	187	0.1603	3554	3741	98
3.7948-3.9056	0.1968	187	0.1544	3552	3739	97
3.9056-4.0307	0.1907	186	0.1453	3515	3701	97
4.0307-4.1734	0.2299	186	0.1492	3536	3722	97
4.1734-4.3389	0.1872	187	0.1426	3563	3750	97
4.3389-4.5341	0.2031	188	0.1345	3579	3767	98
4.5341-4.77	0.1834	188	0.1326	3556	3744	98
4.77-5.0642	0.1683	187	0.129	3558	3745	98
5.0642-5.4478	0.1995	187	0.1382	3546	3733	98
5.4478-5.9824	0.2011	187	0.1632	3553	3740	97
5.9824-6.8172	0.2276	187	0.1627	3556	3743	98
6.8172-8.4763	0.1693	188	0.1512	3578	3766	98
8.4763-19.8607	0.18	184	0.15	3510	3694	97

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	1.3365	-0.0462	-0.1758	0.4811	0.1376	0.1157	-0.1969	0.6293	-0.1698	-0.2932	0.0291	-0.0557	-0.0085	-0.0855	0.0425	0.2029	-0.0937	-0.0039	0.2168	-0.0433	0.1259	-34.6348	1.6903	2.1948
2	0.2241	-0.2209	0.1338	0.2948	0.0265	0.4893	0.0464	-0.0571	-0.1599	-0.0372	0.0268	0.1717	0.0684	-0.1146	-0.0592	0.1033	0.0007	-0.0069	0.0415	0.0679	0.2318	-50.1977	-2.6791	25.1237
3	0.3397	0.0313	-0.1662	0.3861	-0.248	0.2145	-0.1225	0.0548	-0.0717	-0.0334	0.0581	-0.0593	0.0865	-0.0464	0.0425	0.094	-0.0236	0.0139	0.0202	0.0009	0.1735	-33.2628	7.2655	17.7614
4	0.0131	-0.0411	0.0189	0.1363	-0.0896	0.1087	0.015	0.0183	0.0219	-0.0439	0.0251	0.0615	-0.0011	-0.0544	0.0576	0.139	0.0648	0.0154	0.109	0.1811	0.2874	-52.7212	15.6108	14.3249
5	0.6814	-0.2694	-0.0055	0.1228	-0.0092	0.0139	-0.0698	-0.1417	0.06	-0.1016	0.0677	0.101	-0.0561	-0.0702	-0.0218	0.1886	-0.0059	-0.0544	0.0424	0.017	0.1828	-51.9267	-31.602	19.5148
6	0.4494	0.2457	0.0989	0.1484	0.0981	0.4453	0.0764	-0.1119	-0.2812	-0.1411	0.0377	0.0622	0.1756	-0.0752	0.0315	0.1774	0.0193	-0.0393	0.0989	0.0329	0.2879	-47.9062	-41.5516	24.1457
7	0.1106	0.0661	0.0734	0.0985	0.0514	0.185	-0.0164	-0.0083	0.0853	-0.1357	0.0066	0.0103	-0.1179	-0.0054	-0.0099	0.1724	-0.0613	-0.0906	0.0542	-0.0182	0.1124	-35.883	-34.248	10.1107
8	0.0977	-0.023	0.0331	0.1232	0.0952	0.1322	-0.0059	0.1017	0.1091	-0.3104	0.0294	0.0891	0.0193	0.1073	0.0765	0.2582	-0.0098	-0.0316	-0.2409	0.0074	0.1804	-38.7651	-42.1952	3.2883
9	0.0005	-0.0016	0.0196	0.0041	-0.0305	0.6398	-0.0956	-0.0036	0.1159	-0.0707	-0.0196	0.1361	-0.2328	-0.1929	0.1125	0.1846	-0.0032	-0.1203	0.1135	-0.0282	0.3165	-47.6789	-22.2148	16.8698
10	0.0357	-0.0348	-0.0458	0.0509	0.004	0.1268	0.0309	0.038	-0.0818	-0.0229	-0.0449	0.0319	-0.0623	-0.0618	-0.0084	0.2425	0.0238	-0.1941	0.1201	-0.0067	0.379	-58.1839	-43.7223	-2.2914
11	0.2908	0.1983	-0.1134	0.1565	-0.0807	0.0402	0.01	0.1642	0.326	0.0474	0.0221	0.0757	-0.085	-0.035	-0.0513	0.1227	-0.0201	-0.0534	0.1499	0.1161	0.3265	3.4406	-3.6121	54.0582
12	0.4336	-0.048	0.1391	0.23	0.0367	0.1659	-0.002	-0.0411	0.0773	0.0299	0.0238	0.0908	0.0157	0.0071	0.0133	0.0889	-0.0329	-0.0231	0.118	0.012	0.1068	1.4147	-23.4927	65.9885
13	0.2313	-0.0044	-0.0042	0.0631	-0.0018	0.0069	-0.023	0.0116	0.0003	0.0056	0.0497	0.0078	-0.0172	0.0367	0.0135	0.0001	-0.0865	-0.0203	0.2227	0.0168	0.0901	14.0727	-15.1845	70.6796
14	0.2068	0.0572	0.0402	0.1033	-0.038	0.0316	-0.0319	0.0457	0.0759	-0.0845	0.0527	0.0671	0.1186	-0.0843	0.007	0.1008	-0.0358	0.0058	0.1897	0.002	0.0919	5.8172	-20.9789	54.8872
15	0.257	0.1011	-0.0275	0.0402	-0.0087	0.0023	0.0295	0.1562	0.1329	-0.0718	0.0793	0.1802	0.0019	-0.1519	0.0685	0.1307	-0.0657	-0.0455	0.2977	0.0854	0.2073	-0.622	-10.8133	44.6418
16	0.4078	0.0763	0.1329	0.615	0.1564	0.4263	-0.1119	-0.047	0.186	-0.0084	0.196	0.0256	-0.0594	0.0891	-0.0448	0.0814	-0.0001	-0	0.2877	0.0182	0.1195	-13.5824	-15.8246	72.121
17	0.5155	-0.1917	0.5385	0.1614	-0.2045	0.683	0.2689	-0.0614	-0.2562	-0.0239	-0.0024	-0.0056	0.0836	0.0857	-0.0413	0.0754	-0.0208	-0.0112	0.2077	0.0343	0.1858	-42.7512	-10.4031	53.6956
18	0.2017	0.0498	-0.1014	0.1203	-0.0237	0.0485	0.0629	-0.1443	0.0904	0.0803	-0.0582	0.0209	-0.0416	-0.0105	0.0256	0.0867	-0.0444	0.0052	0.2129	0.0103	0.1381	-49.1577	0.1618	59.6135
19	0.5748	-0.1751	0.0128	0.2039	0.2153	0.3098	0.0445	-0.0464	0.3271	-0.1641	0.0476	-0.1038	-0.1506	0.2408	-0.0895	0.1777	-0.0765	0.0404	0.2323	-0.013	0.2438	-29.7064	11.6104	69.9961
20	0.2167	-0.0357	0.1567	0.5286	-0.1878	0.4736	-0.054	-0.1294	0.1557	0.1077	0.1223	0.0268	-0.0776	0.1154	0.1302	0.0989	-0.0618	-0.0061	0.2659	-0.0723	0.0821	-48.2289	-2.859	77.7864
21	0.4092	0.0027	-0.0178	0.0829	0.0315	0.1793	-0.0165	0.0885	0.1149	0.0223	-0.0555	0.0619	-0.0681	-0.0206	0.049	0.1244	-0.0611	-0.0221	0.1488	-0.0029	0.1132	-44.0064	7.2207	61.8761
22	0.2462	-0.1838	0.1664	0.1434	-0.1333	0.1952	0.0028	0.1251	0.1102	-0.0436	-0.0741	-0.0878	-0.0464	0.2429	0.0558	0.1242	-0.0739	0.0259	0.2199	-0.0146	0.1598	-39.4492	0.9648	48.7996
23	0.15	-0.0031	0.0703	0.2284	0.0089	0.2318	-0.0271	-0.1037	0.0757	-0.0064	0.0296	-0.0767	0.1273	-0.0504	-0.0117	0.1478	-0.0532	-0.0102	0.3102	-0.0247	0.142	-26.8848	-8.6654	74.5493
24	0.1939	0.0729	0.0271	0.0259	0.0282	0.3846	-0.0087	-0.1296	0.0176	0.014	0	-0.0198	0.1091	0.0099	-0.1241	0.0803	-0.0753	-0.0345	0.1641	-0.0029	0.1038	-16.2624	-45.6863	46.1577
25	0.087	0.1659	0.0561	0.4418	-0.0773	0.5276	-0.0206	0.1283	0.092	-0.0946	0.1255	0.0331	0.0637	0.1655	0.0033	0.0507	-0.0654	0.02	0.2274	-0.0538	0.1588	-15.5452	-38.2772	32.909
26	0.2397	0.0215	-0.1797	0.1239	0.0499	0.1604	0.0223	-0.127	-0.0257	0.0431	0.0754	0.049	0.0665	0.0241	0.1	0.1684	-0.0472	-0.0392	0.1276	0.0326	0.0839	-28.5055	-48.5536	43.4649
27	0.3729	0.0777	0.0055	0.3274	0.1094	0.4649	0.0183	-0.0769	-0.115	0.2555	-0.0557	-0.0584	0.186	-0.0066	0.0075	0.1862	-0.0007	0.0139	0.1176	0.0232	0.108	-26.0788	-71.0329	46.1994
28	0.2925	-0.0951	-0.1287	0.3365	0.158	0.1609	-0.0103	-0.0851	-0.061	0.062	0.0667	-0.0526	0.1007	0.0085	0.0313	0.1197	-0.0229	-0.0161	0.0698	0.0055	0.076	-27.1677	-52.9318	41.4478
29	0.0162	-0.0047	0.0033	0.0615	0.0177	0.0227	0.038	-0.0381	0.0079	-0.0046	-0.0004	-0.0467	0.0104	0.0215	-0.0269	0.1461	0.1325	-0.1105	0.1807	0.0382	0.2224	-7.6194	-69.4343	45.3808
30	0.2269	-0.0976	-0.0703	0.1675	0.0456	0.1172	-0.1423	-0.0607	-0.3691	0.0998	0.0026	0.1887	0.1535	0.1147	-0.3978	0.2325	0.2198	0.2384	0.1638	0.1423	0.5277	6.3908	-2.8346	2.6275
31	0.1461	-0.0478	-0.0086	0.388	-0.163	0.4136	-0.067	-0.1918	-0.0324	0.1152	-0.0499	-0.0333	-0.0131	0.1357	0.0897	0.3082	0.1193	0.1366	0.3132	0.08	0.3276	-4.9296	0.6177	13.5504
32	0.2331	-0.0533	-0.0321	0.2012	-0.051	0.2088	-0.2004	0.001	-0.2217	0.0022	-0.0345	-0.0672	0.2086	-0.0145	-0.2371	0.1923	0.0333	0.227	0.2159	-0.0102	0.2362	-1.095	6.0342	-2.4078
33	0.3391	0.0764	-0.1479	0.0672	-0.0755	0.3168	-0.1295	0.175	-0.1119	-0.0616	-0.0429	-0.1055	0.0977	0.1101	-0.2419	0.1472	0.0318	0.0925	0.1909	0.0194	0.1527	3.0227	17.1362	-3.3657
34	0.244	0.0514	-0.2645	0.0217	-0.0107	0.4625	-0.1193	-0.0525	-0.1231	0.0054	-0.0302	-0.0813	0.0804	0.0742	-0.0413	0.0782	0.0126	0.0189	0.3727	0.048	0.1921	19.8833	18.2869	7.4199
35	0.4769	-0.3163	0.0187	0.5745	-0.1589	0.2265	0.0606	-0.128	-0.1602	0.0517	0.0437	0.1605	-0.0249	0.1396	0.0093	0.105	0.0206	0.0374	0.2267	-0.0204	0.1538	3.4287	-10.8111	118.9377
36	0.0664	-0.0055	-0.0864	0.0605	0.0235	0.1153	-0.0235	-0.0452	-0.0308	0.003	0.0021	-0.0176	0.0602	0.1139	0.0543	0.159	0.0567	0.0978	0.355	0.0084	0.0598	11.8561	-21.5447	117.022
37	0.1764	0.028	0.1608	0.1088	0.0092	0.2299	0.0161	-0.1349	0.1428	0.1371	0.0493	0.1003	-0.3045	0.1604	0.0289	0.2614	-0.0316	0.0841	0.1909	-0.1116	0.1992	15.8129	8.5821	105.6638
38	0.2195	-0.0261	-0.0297	0.0712	0.06	0.292	0.0176	-0.0465	0.0498	0.0392	-0.0117	-0.0826	-0.0358	0.0844	0.1267	0.0359	-0.0572	-0.0267	0.2288	-0.0392	0.1239	16.1049	-6.8738	91.5295
39	0.089	-0.0163	0.0786	0.1347	-0.0326	0.1002	0.0459	-0.1506	0.0109	0.0055	-0.0651	0.0172	0.1	0.0069	-0.0515	0.1559	-0.0013	0.0185	0.2073	-0.0646	0.101	19.262	-11.837	102.6244
40	0.2983	-0.2136	-0.2012	0.1985	0.1053	0.1759	-0.0179	-0.0442	-0.0199	0.0356	0.0539	-0.01	-0.0167	0.0496	0.0519	0.1464	-0.0399	0.0936	0.3989	-0.1536	0.0973	16.7631	-5.6954	112.4586
41	0.4022	-0.0352	-0.1865	0.244	-0.079	0.1144	0.0341	-0.2461	-0.0225	0.1451	0.0537	-0.0217	-0.2185	0.1529	0.0272	0.1752	-0.024	0.0746	0.3489	-0.0632	0.1415	14.1341	-1.9108	121.6708
42	0.0269	-0.0341	-0.015	0.0555	0.0523	0.2149	0.1047	0.0144	0.0949	-0.0561	0.0748	0.0443	-0.1596	-0.1258	-0.1355	0.2721	0.0946	0.0171	0.2485	-0.0172	0.3062	-3.1518	7.6297	102.2553
43	0.0763	0.0095	0.045	0.0336	-0.0817	0.2432	-0.1499	-0.2545	-0.0332	0.022	-0.0116	-0.0663	0.1006	0.054	-0.1746	0.3655	0.35	-0.0776	0.6667	0.0667	0.1685	-45.1457	-36.7011	112.0261
44	0.0201	0.11	0.0297	0.9017	0.214	0.0532	0.0356	-0.0406	-0.0832	-0.1704	0.0691	-0.1229	-0.014	0.082	-0.0814	0.2488	0.0941	-0.0845	0.4442	-0.056	0.2966	-48.3004	-21.4907	107.4996
45	0.4012	0.002	-0.0163	0.1604	-0.1131	0.3098	-0.0513	-0.1587	-0.1542	-0.026	-0.017	-0.0746	0.202	0.1581	-0.0256	0.2693	0.191	0.0198	0.2962	0.0697	0.2829	-56.4717	-38.2544	106.0489
46	0.1197	-0.0862	-0.0004	0.083	0.0146	0.0236	0.0255	0.0103	-0.0693	-0.0367	0.0335	-0.0078	0.0315	-0.0003	0.0553	0.7308	0.2502	0.0306	0.1968	0.0095	0.6583	-55.9304	-57.7068	92.9623
47	0.0035	-0.0012	0.0074	0.0256	0.009	0.0221	0.0306	0.0278	-0.0168	-0.0516	-0.0159	0.0164	0.0526	0.0268	-0.0362	0.4879	0.1557	0.0499	0.1241	-0.0142	0.3623	-58.9033	-48.011	84.4724
48	0.75	-0.0981	-0.0882	0.3522	-0.0918	0.3945	-0.0649	-0.0939	-0.3104	-0.0619	0.0779	0.0365	0.3071	0.1215	0.026	0.1974	0.0474	0.0032	0.1532	-0.0063	0.1065	-58.7353	-32.4918	90.4329
49	0.0165	-0.0354	0.0047	0.0607	0.0257	0.0045	-0.0646	-0.143	-0.124	0.1113	0.045	-0.2221	0.285	0.3046	0.1528	0.4603	0.3888	0.0498	0.3922	0.0481	0.3829	-49.7187	-45.2025	102.6281

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 6 through 158 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 159 through 198 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 199 through 415 )	A
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 416 through 445 )	A
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 6 through 75 )	B
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 76 through 127 )	B
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 128 through 158 )	B
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 159 through 390 )	B
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 391 through 415 )	B
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 416 through 445 )	B
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 6 through 89 )	C
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 90 through 281 )	C
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 282 through 331 )	C
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 332 through 390 )	C
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 391 through 415 )	C
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 416 through 445 )	C
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 6 through 108 )	D
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 109 through 158 )	D
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 159 through 198 )	D
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 199 through 356 )	D
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 357 through 390 )	D
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 391 through 414 )	D
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 415 through 445 )	D
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 6 through 57 )	E
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 58 through 109 )	E
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 110 through 158 )	E
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 159 through 281 )	E
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 282 through 414 )	E
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 415 through 445 )	E
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 7 through 75 )	F
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 76 through 100 )	F
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 101 through 158 )	F
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 159 through 415 )	F
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 416 through 445 )	F
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 7 through 75 )	G
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 76 through 127 )	G
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 128 through 269 )	G
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 270 through 302 )	G
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 303 through 331 )	G
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 332 through 356 )	G
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 357 through 414 )	G
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 415 through 445 )	G
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 6 through 75 )	H
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 76 through 100 )	H
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 101 through 172 )	H
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 173 through 198 )	H
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 199 through 225 )	H
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 226 through 353 )	H
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 354 through 445 )	H

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