PDB-4mgg: Crystal structure of an enolase (mandelate racemase subgroup) fro...

ID or keywords:

Entry

Database: PDB / ID: 4mgg

Title

Crystal structure of an enolase (mandelate racemase subgroup) from labrenzia aggregata iam 12614 (target nysgrc-012903) with bound mg, space group p212121

Components

Muconate lactonizing enzyme

Keywords

ISOMERASE / Enolase / NYSGRC / Structural Genomics / New York Structural Genomics Research Consortium / PSI-Biology

Function / homology

Function and homology information

cis-L-3-hydroxyproline dehydratase / alpha-amino acid metabolic process / hydro-lyase activity / amino acid binding / isomerase activity / cellular response to amino acid stimulus / magnesium ion binding
Similarity search - Function

Biological species

Labrenzia aggregata (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.2 Å

Authors

Vetting, M.W. / Zhang, X. / Wasserman, S.R. / Morisco, L.L. / Sojitra, S. / Bonanno, J.B. / Gerlt, J.A. / Almo, S.C. / New York Structural Genomics Research Consortium (NYSGRC)

Citation

Journal: To be Published
Title: Crystal structure of an enolase (mandelate racemase subgroup) from labrenzia aggregata iam 12614 (target nysgrc-012903) with bound mg, space group p212121
Authors: Vetting, M.W. / Zhang, X. / Wasserman, S.R. / Morisco, L.L. / Sojitra, S. / Bonanno, J.B. / Gerlt, J.A. / Almo, S.C. / New York Structural Genomics Research Consortium (NYSGRC)

History

Deposition	Aug 28, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 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 / pdbx_struct_conn_angle / struct_conn / 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 / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _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	4mgg.cif.gz	1.5 MB	Display	PDBx/mmCIF format
PDB format	pdb4mgg.ent.gz	1.3 MB	Display	PDB format
PDBx/mmJSON format	4mgg.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4mgg_validation.pdf.gz	480.3 KB	Display	wwPDB validaton report
Full document	4mgg_full_validation.pdf.gz	498.9 KB	Display
Data in XML	4mgg_validation.xml.gz	114.1 KB	Display
Data in CIF	4mgg_validation.cif.gz	164.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/mg/4mgg ftp://data.pdbj.org/pub/pdb/validation_reports/mg/4mgg	HTTPS FTP

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Related structure data

Related structure data	2pmqS S: Starting model for refinement
Similar structure data	3dfy-2 2p8c-1 3kum-d 3jzu-d 3deq-3 3dfy-1 3cyj-1 1tkk-d 3jva-d 2zad-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
Other databases	TargetTrack: NYSGRC-012903

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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: Muconate lactonizing enzyme

B: Muconate lactonizing enzyme

C: Muconate lactonizing enzyme

D: Muconate lactonizing enzyme

E: Muconate lactonizing enzyme

F: Muconate lactonizing enzyme

G: Muconate lactonizing enzyme

H: Muconate lactonizing enzyme

hetero molecules

320 kDa, 8 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)	110.313, 154.897, 181.983
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Details

biological unit is an octamer

#1: Protein	Muconate lactonizing enzyme Mass: 39902.246 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Labrenzia aggregata (bacteria) / Strain: IAM 12614 / Gene: SIAM614_28497 / Plasmid: pET / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: A0NXQ8
#2: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#3: Chemical	ChemComp-NI / NICKEL (II) ION Mass: 58.693 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Ni
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: Mg
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1878 / 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: 49.49 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: Protein (17 mb\g/ml, 5mM Mg2+, 20mM Tris buffer (pH=7.9), 5% glycerol); Reservoir (40 % w/v pentaerythritol propoxylate (17/8 PO/OH) 0.2 M magnesium chloride 5.5 0.1 M MES-NaOH (MIDAS F8)); ...Details: Protein (17 mb\g/ml, 5mM Mg2+, 20mM Tris buffer (pH=7.9), 5% glycerol); Reservoir (40 % w/v pentaerythritol propoxylate (17/8 PO/OH) 0.2 M magnesium chloride 5.5 0.1 M MES-NaOH (MIDAS F8)); Cryoprotection (Reservoir), pH 6.5, sitting drop, vapor diffuction, temperature 298K, VAPOR DIFFUSION, SITTING DROP

Crystal

Density Matthews: 2.44 Å³/Da / Density % sol: 49.49 %

Crystal grow

Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: Protein (17 mb\g/ml, 5mM Mg2+, 20mM Tris buffer (pH=7.9), 5% glycerol); Reservoir (40 % w/v pentaerythritol propoxylate (17/8 PO/OH) 0.2 M magnesium chloride 5.5 0.1 M MES-NaOH (MIDAS F8)); ...

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 31-ID / Wavelength: 0.9793 Å

Detector

Type: RAYONIX MX225HE / Detector: CCD / Date: Jun 28, 2013 / Details: MIRRORS

Radiation

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

Radiation wavelength

Wavelength: 0.9793 Å / Relative weight: 1

Reflection

Resolution: 2.2→181.983 Å / Num. all: 158072 / Num. obs: 158072 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 7.3 % / B_iso Wilson estimate: 23.44 Å² / R_merge(I) obs: 0.184 / R_sym value: 0.184 / Net I/σ(I): 9.3

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured all	Num. unique all	R_sym value	% possible all
2.2-2.32	7.1	0.804	0.9	163100	22827	0.804	99.8
2.32-2.46	7.2	0.604	1.3	156299	21656	0.604	99.9
2.46-2.63	7.3	0.457	1.7	148074	20377	0.457	100
2.63-2.84	7.4	0.296	2.5	139776	18999	0.296	100
2.84-3.11	7.5	0.206	3.7	131174	17516	0.206	100
3.11-3.48	7.5	0.148	4.6	119290	15918	0.148	100
3.48-4.02	7.4	0.128	4.9	104418	14103	0.128	100
4.02-4.92	7.3	0.109	5.6	87251	11986	0.109	100
4.92-6.96	7.4	0.082	6.9	69138	9381	0.082	100
6.96-40.809	7	0.042	15	37288	5309	0.042	99.1

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Processing

Software

Name	Version	Classification
SCALA	3.3.20	data scaling
PHENIX	1.8.1_1168	refinement
PDB_EXTRACT	3.11	data extraction
MOSFLM		data reduction
AMoRE		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2PMQ

2pmq

Resolution: 2.2→40.809 Å / Occupancy max: 1 / Occupancy min: 0.49 / FOM work R set: 0.8554 / SU ML: 0.24 / σ(F): 0 / σ(I): 0 / Phase error: 21.54 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.216	7926	5.02 %	RANDOM
R_work	0.1503	-	-	-
all	0.1536	157964	-	-
obs	0.1536	157964	99.88 %	-

Solvent computation

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

Displacement parameters

B_iso max: 110.13 Å² / B_iso mean: 29.9691 Å² / B_iso min: 6.14 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→40.809 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	21977	0	23	1878	23878

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.014	22511
X-RAY DIFFRACTION	f_angle_d	1.384	30728
X-RAY DIFFRACTION	f_chiral_restr	0.079	3510
X-RAY DIFFRACTION	f_plane_restr	0.007	3963
X-RAY DIFFRACTION	f_dihedral_angle_d	14.072	8185

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 (%)
2.2-2.225	0.3012	283	0.2138	4890	5173	99
2.225-2.2512	0.3199	283	0.2321	4979	5262	100
2.2512-2.2786	0.2939	291	0.2215	4857	5148	100
2.2786-2.3075	0.2903	277	0.1917	4959	5236	100
2.3075-2.3378	0.2541	240	0.1788	4938	5178	100
2.3378-2.3698	0.2605	271	0.1774	4962	5233	100
2.3698-2.4037	0.2602	268	0.1763	4937	5205	100
2.4037-2.4396	0.2695	248	0.1715	4972	5220	100
2.4396-2.4777	0.2528	260	0.1719	4932	5192	100
2.4777-2.5183	0.2671	267	0.1757	4971	5238	100
2.5183-2.5617	0.2611	268	0.1741	4989	5257	100
2.5617-2.6083	0.2338	271	0.1619	4933	5204	100
2.6083-2.6585	0.238	249	0.1514	4998	5247	100
2.6585-2.7127	0.2264	268	0.1511	4982	5250	100
2.7127-2.7717	0.2299	265	0.1525	4967	5232	100
2.7717-2.8361	0.2236	260	0.1555	5019	5279	100
2.8361-2.907	0.2237	238	0.1519	4998	5236	100
2.907-2.9856	0.2365	259	0.1527	4998	5257	100
2.9856-3.0734	0.2127	251	0.1571	4996	5247	100
3.0734-3.1726	0.244	264	0.1508	4989	5253	100
3.1726-3.286	0.2279	274	0.1524	5004	5278	100
3.286-3.4175	0.2039	251	0.1498	5003	5254	100
3.4175-3.5729	0.1966	236	0.1467	5064	5300	100
3.5729-3.7612	0.194	262	0.1458	5008	5270	100
3.7612-3.9966	0.2005	276	0.1309	5013	5289	100
3.9966-4.3049	0.1558	241	0.1188	5089	5330	100
4.3049-4.7375	0.1802	252	0.1077	5084	5336	100
4.7375-5.4217	0.1584	286	0.1167	5077	5363	100
5.4217-6.8256	0.2068	298	0.1385	5124	5422	100
6.8256-40.8161	0.1601	269	0.1478	5306	5575	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	0.4781	0.0604	-0.133	0.7834	-0.0322	0.2827	0.0129	-0.1694	-0.2378	0.0051	-0.0182	0.0854	0.0419	-0.0269	0.0113	0.0876	-0.0344	0.0052	0.1355	0.0147	0.2133	-33.0791	-39.9061	6.5528
2	1.0959	-0.0896	0.016	0.9139	0.053	1.2859	0.0155	-0.1073	0.0041	0.1762	-0.0415	0.0701	-0.0351	0.0457	-0.0004	0.0781	-0.0349	0.0112	0.1088	0.0024	0.1744	-39.3707	-29.0174	6.5274
3	0.6152	-0.1385	0.2125	0.3475	-0.0463	0.2283	0.0067	0.0317	-0.0069	0.0199	-0.0309	-0.027	0.0478	0.0188	0.0171	0.0754	0.0037	0.0161	0.1181	0.0013	0.1468	-13.3923	-30.5129	2.37
4	0.4476	-0.0309	0.0428	0.5857	-0.0522	0.6239	0.0535	0.0185	-0.1581	-0.0846	-0.0489	0.0476	0.1004	-0.0067	0.008	0.0654	-0.0078	-0.0089	0.1223	-0.0257	0.175	-30.9735	-37.4246	-5.2859
5	0.5194	-0.2214	0.1871	0.8383	0.4796	0.9773	-0.0159	0.0901	0.0959	-0.1099	-0.0862	-0.0835	-0.088	0.097	0.0601	0.2354	0.0209	-0.0541	0.2042	0.0419	0.1455	-34.7963	7.5005	-19.7071
6	0.6013	-0.3914	-0.0811	1.3014	-0.1283	0.8751	0.1055	0.1099	0.0028	-0.3036	-0.1297	-0.0882	-0.0643	0.1064	0.0119	0.1583	0.0347	-0.0031	0.1841	0.0273	0.0954	-31.2472	-7.9212	-22.0468
7	0.648	0.1815	0.2725	0.4786	0.2402	0.5162	-0.0368	0.0038	0.106	0.0268	0.0027	0.0297	-0.1381	-0.0306	0.0266	0.1239	0.0107	-0.0081	0.1031	0.0141	0.1192	-30.3164	7.299	0.4387
8	0.3804	0.0154	0.0912	0.6573	-0.187	0.7308	-0.0097	0.0452	0.002	-0.1085	-0.0391	0.1787	-0.1255	-0.0962	0.0181	0.0921	0.0125	-0.0368	0.1302	0.0008	0.1175	-43.1802	-0.7531	-13.2959
9	0.9441	-0.2884	-0.0227	0.7015	-0.1763	0.7228	-0.1211	-0.0756	-0.1923	0.2225	0.0356	-0.0829	0.1249	0.2545	0.0195	0.3609	0.0418	-0.0562	0.2891	-0.0053	0.1484	8.2958	3.6026	54.6196
10	1.0939	-0.0536	-0.2598	0.167	-0.237	0.743	-0.1491	-0.1321	-0.0471	0.1709	0.0897	-0.1311	0.0103	0.396	0.0523	0.1987	-0.0025	-0.0623	0.347	-0.0021	0.1964	18.8676	5.9177	42.9097
11	0.4292	0.2802	-0.0289	0.6134	0.0568	0.7379	0.0004	-0.0372	0.0122	0.0902	-0.0401	0.0235	-0.1183	0.009	0.0317	0.1799	0.0004	-0.0181	0.1035	-0.0132	0.101	-5.2953	12.0973	37.6383
12	0.5893	-0.0472	-0.4168	0.5972	-0.0047	0.3221	-0.0307	-0.2724	0.13	0.1831	0.0352	-0.168	-0.162	0.3693	-0.0101	0.3319	-0.0651	-0.0983	0.3274	-0.0248	0.1793	11.2396	16.5447	50.626
13	1.0195	0.2157	0.6275	1.3869	0.0914	0.8892	0.0042	-0.0009	0.1769	0.0594	-0.0129	-0.2657	-0.2624	0.2612	0.0376	0.3432	-0.1492	0.0404	0.2647	0.057	0.3115	17.2638	28.037	-3.6369
14	0.4434	-0.0557	-0.0504	0.1561	-0.3941	1.19	-0.0072	-0.0011	0.1688	0.0737	-0.0911	-0.0796	-0.7688	0.0607	0.0341	0.3964	-0.034	-0.0332	0.1518	0.0177	0.1723	-5.407	25.4962	9.4845
15	0.9663	-0.082	0.2888	0.6525	0.1527	0.6043	0.0836	0.018	0.2568	-0.196	-0.1054	-0.087	-0.3615	0.1072	0.0022	0.3531	-0.0874	0.0271	0.177	0.046	0.2428	4.4465	31.1625	-5.9925
16	0.3674	-0.05	0.329	0.2867	-0.0106	0.2819	-0.2551	-0.2087	0.235	0.3953	0.1017	-0.2471	-0.1589	-0.0741	-0.0844	0.4567	0.1586	-0.2174	0.3421	-0.0467	0.2758	9.1279	-26.9954	48.609
17	1.0392	-0.1337	0.2877	0.2747	-0.2942	0.4494	0.0076	-0.193	-0.0088	0.1683	0.0366	-0.0236	-0.112	-0.1534	0.1061	0.6166	0.2923	-0.2613	0.2975	-0.0027	0.1236	0.7474	-26.5698	54.0327
18	0.8038	-0.1779	-0.0985	0.5676	0.1787	0.6204	-0.282	-0.2867	0.1894	0.3529	0.2438	-0.1206	-0.0348	0.0131	0.0571	0.4076	0.148	-0.0903	0.2391	-0.0334	0.1874	-6.7172	-22.31	49.1671
19	0.7025	0.1231	-0.1629	0.8389	-0.3296	0.7299	-0.0303	-0.0295	-0.056	0.0049	-0.0554	-0.1729	0.2134	0.2943	0.0183	0.1773	0.0815	-0.0268	0.1885	0.0362	0.2508	14.9999	-34.6384	26.6479
20	0.9279	0.2058	0.113	0.5559	-0.0347	0.3883	-0.0213	-0.0127	0.1262	0.1111	-0.0507	-0.0085	-0.1482	0.0859	0.0425	0.135	0.0108	-0.0342	0.1243	0.0229	0.1597	6.8787	-18.6611	22.9298
21	0.0684	-0.1026	-0.0825	0.2964	-0.2326	0.7272	-0.1556	-0.0556	0.1054	0.2047	0.0828	-0.0125	-0.0823	-0.0422	0.0357	0.2761	0.0604	-0.0605	0.1365	0.0145	0.1709	-3.7221	-25.8728	35.2366
22	0.7133	-0.0995	-0.1375	0.2691	-0.1378	0.26	-0.3063	-0.2118	-0.0328	0.3721	0.1917	-0.0159	0.2033	0.0337	-0.0512	0.4366	0.1556	-0.1055	0.2476	0.03	0.1303	0.6238	-35.819	46.0569
23	0.4467	-0.1272	-0.1596	0.2759	0.4003	0.9158	0.0659	0.0718	-0.0699	-0.1244	-0.2449	0.0774	-0.1558	-0.0502	0.0601	0.4333	0.076	-0.0948	0.3731	-0.0236	0.2403	-3.5783	-2.9549	-31.6379
24	0.8443	-0.2651	0.1111	1.3844	0.6781	0.8473	0.054	0.0114	-0.0344	-0.3324	-0.1494	0.1602	-0.2507	-0.1533	0.0171	0.3904	0.1063	-0.0803	0.2933	0.0034	0.1889	-8.1943	10.3077	-27.9532
25	0.3404	-0.0924	-0.1243	1.0916	-0.1321	0.6925	0.0302	0.1226	-0.0821	-0.2419	-0.0802	-0.1007	-0.0019	0.0452	0.0373	0.124	0.011	0.0087	0.2076	0.0226	0.1619	5.261	-4.8927	-18.6749
26	1.1141	0.0076	0.3938	0.8439	0.4107	0.9361	-0.127	-0.04	-0.158	0.2263	0.102	0.1653	0.2109	-0.1013	0.0127	0.2518	-0.0054	0.0757	0.1731	0.0592	0.1947	-32.778	-29.1245	35.9353
27	2.3821	-0.4956	0.4325	1.3729	0.2215	2.075	-0.0414	0.1822	0.2655	0.031	0.0259	0.38	-0.4699	-0.5021	0.0105	0.2959	0.1359	0.0571	0.3802	0.0607	0.3243	-43.9352	3.1634	38.5862
28	0.5782	-0.1478	-0.2839	0.8426	-0.0425	0.6074	-0.1334	-0.0696	-0.024	0.1453	0.1422	0.1147	0.0131	-0.169	-0.0191	0.1757	0.0166	0.0243	0.1748	0.0143	0.1257	-31.0061	-9.0407	32.8076
29	0.8449	-0.1425	-0.0322	0.8986	-0.268	0.6664	0.0425	-0.0057	0.0533	-0.2449	0.0351	-0.2415	-0.3614	0.298	0.0009	0.2047	-0.2141	-0.0048	0.4227	-0.0035	0.3911	31.1188	17.0792	17.7525
30	0.7703	0.0937	0.4258	0.703	0.2752	0.5703	-0.0308	0.1128	-0.1138	-0.0785	0.0869	-0.2278	0.0013	0.4074	-0.0552	0.1121	-0.0324	-0.0147	0.3418	0.0206	0.2873	27.3544	-2.5255	14.9605

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 0 through 40 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 41 through 117 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 118 through 297 )	A
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 298 through 367 )	A
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 1 through 29 )	B
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 30 through 117 )	B
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 118 through 297 )	B
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 298 through 367 )	B
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 1 through 75 )	C
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 76 through 135 )	C
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 136 through 309 )	C
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 310 through 367 )	C
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 0 through 117 )	D
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 118 through 271 )	D
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 272 through 367 )	D
16	X-RAY DIFFRACTION	16	chain 'E' and (resid 0 through 29 )	E
17	X-RAY DIFFRACTION	17	chain 'E' and (resid 30 through 61 )	E
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 62 through 135 )	E
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 136 through 193 )	E
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 194 through 255 )	E
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 256 through 310 )	E
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 311 through 367 )	E
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 0 through 29 )	F
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 30 through 98 )	F
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 99 through 367 )	F
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 1 through 134 )	G
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 135 through 156 )	G
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 157 through 367 )	G
29	X-RAY DIFFRACTION	29	chain 'H' and (resid 0 through 117 )	H
30	X-RAY DIFFRACTION	30	chain 'H' and (resid 118 through 367 )	H

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