PDB-4ggh: Crystal structure of an enolase family member from vibrio harveyi...

ID or keywords:

Entry

Database: PDB / ID: 4ggh

Title

Crystal structure of an enolase family member from vibrio harveyi (efi-target 501692) with homology to mannonate dehydratase, with mg, hepes, and ethylene glycol bound (ordered loops, space group c2221)

Components

Putative uncharacterized protein

Keywords

HYDROLASE / ENOLASE / putative mannonate dehydratase / enzyme function initiative / EFI / Structural Genomics

Function / homology

Function and homology information

amino acid catabolic process / magnesium ion binding
Similarity search - Function

Biological species

Vibrio harveyi (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Vetting, M.W. / Toro, R. / Bhosle, R. / Al Obaidi, N.F. / Morisco, L.L. / Wasserman, S.R. / Sojitra, S. / Washington, E. / Scott Glenn, A. / Chowdhury, S. ...

Citation

Journal: To be Published
Title: Crystal structure of an enolase family member from vibrio harveyi (efi-target 501692) with homology to mannonate dehydratase, with mg, hepes, and ethylene glycol bound (ordered loops, space group c2221)
Authors: Vetting, M.W. / Toro, R. / Bhosle, R. / Al Obaidi, N.F. / Morisco, L.L. / Wasserman, S.R. / Sojitra, S. / Washington, E. / Scott Glenn, A. / Chowdhury, S. / Evans, B. / Hammonds, J. / ...

History

Deposition	Aug 6, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 5, 2012	Provider: repository / Type: Initial release
Revision 1.1	Sep 13, 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_alt_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_label_asym_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_alt_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.pdbx_ptnr2_label_alt_id / _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	4ggh.cif.gz	673.3 KB	Display	PDBx/mmCIF format
PDB format	pdb4ggh.ent.gz	553.4 KB	Display	PDB format
PDBx/mmJSON format	4ggh.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	4ggh_validation.pdf.gz	496.2 KB	Display	wwPDB validaton report
Full document	4ggh_full_validation.pdf.gz	502.9 KB	Display
Data in XML	4ggh_validation.xml.gz	72.9 KB	Display
Data in CIF	4ggh_validation.cif.gz	110.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/gg/4ggh ftp://data.pdbj.org/pub/pdb/validation_reports/gg/4ggh	HTTPS FTP

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Related structure data

Related structure data	3r25S S: Starting model for refinement
Similar structure data	3tji-1 3v3w-1 3twa-6 3r25-d 3vcn-2 3sbf-7 3tw9-3 4k8g-1 3twa-5 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-501692

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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: Putative uncharacterized protein

B: Putative uncharacterized protein

C: Putative uncharacterized protein

D: Putative uncharacterized protein

hetero molecules

195 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Putative uncharacterized protein

B: Putative uncharacterized protein

C: Putative uncharacterized protein

D: Putative uncharacterized protein

hetero molecules

A: Putative uncharacterized protein

B: Putative uncharacterized protein

C: Putative uncharacterized protein

D: Putative uncharacterized protein

hetero molecules

defined by author&software
390 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	92.948, 209.550, 208.468
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	20
Space group name H-M	C222₁

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Protein , 1 types, 4 molecules ABCD

#1: Protein	Putative uncharacterized protein Mass: 48225.191 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio harveyi (bacteria) / Strain: 1DA3 / Gene: VME_00770 / Plasmid: pET / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: D0X4R4

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Non-polymers , 6 types, 1724 molecules

#2: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Mg
#3: Chemical	ChemComp-EPE / 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / HEPES Mass: 238.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₈H₁₈N₂O₄S / Comment: pH buffer*YM
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#6: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1694 / 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: 2.63 Å³/Da / Density % sol: 53.25 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: Protein (10 mM Hepes, 150 mM NaCl, 10% glycerol, 1 mM DTT, 5 mM MgCl); Reservoir (200 mM NaCl, 0.1 M Hepes, 25% Peg3350); Cryoprotection (Reservoir, + 20% ethylene glycol and 50 mM MgCl), pH ...Details: Protein (10 mM Hepes, 150 mM NaCl, 10% glycerol, 1 mM DTT, 5 mM MgCl); Reservoir (200 mM NaCl, 0.1 M Hepes, 25% Peg3350); Cryoprotection (Reservoir, + 20% ethylene glycol and 50 mM MgCl), pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal

Density Matthews: 2.63 Å³/Da / Density % sol: 53.25 %

Crystal grow

Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: Protein (10 mM Hepes, 150 mM NaCl, 10% glycerol, 1 mM DTT, 5 mM MgCl); Reservoir (200 mM NaCl, 0.1 M Hepes, 25% Peg3350); Cryoprotection (Reservoir, + 20% ethylene glycol and 50 mM MgCl), pH ...

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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: Jul 27, 2011 / 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: 1.9→104.775 Å / Num. all: 158060 / Num. obs: 158060 / % possible obs: 99.2 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5 % / R_sym value: 0.113 / Net I/σ(I): 11.1

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
1.9-2	4.4	0.592	1.1	98996	22659	0.592	98.4
2-2.12	4.6	0.395	1.8	98607	21575	0.395	98.5
2.12-2.27	4.7	0.286	1.5	94908	20188	0.286	98.5
2.27-2.45	5.2	0.186	4.1	99313	19141	0.186	99.7
2.45-2.69	5.2	0.145	5.2	91643	17600	0.145	99.7
2.69-3	5.5	0.104	7.2	88148	16027	0.104	99.9
3-3.47	5.5	0.077	9.4	77602	14137	0.077	99.7
3.47-4.25	5.3	0.054	12.7	63756	12004	0.054	99.3
4.25-6.01	5.7	0.041	16.2	53746	9392	0.041	100
6.01-208.468	5.5	0.033	19.3	29137	5337	0.033	99.8

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Processing

Software

Name	Version	Classification
SCALA	3.3.16	data scaling
PHENIX	1.8_1069	refinement
PDB_EXTRACT	3.11	data extraction
MOSFLM		data reduction
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3R25

3r25

Resolution: 1.9→93.616 Å / Occupancy max: 1 / Occupancy min: 0.24 / FOM work R set: 0.8669 / SU ML: 0.2 / σ(F): 0 / σ(I): 0 / Phase error: 20.28 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2034	4735	3.01 %	RANDOM
R_work	0.1683	-	-	-
all	0.1694	157249	-	-
obs	0.1694	157249	98.63 %	-

Solvent computation

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

Displacement parameters

B_iso max: 81.53 Å² / B_iso mean: 18.3586 Å² / B_iso min: 0 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→93.616 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12760	0	141	1694	14595

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	13289
X-RAY DIFFRACTION	f_angle_d	1.096	18077
X-RAY DIFFRACTION	f_chiral_restr	0.077	1909
X-RAY DIFFRACTION	f_plane_restr	0.005	2375
X-RAY DIFFRACTION	f_dihedral_angle_d	14.47	4904

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 (%)
1.9-1.9216	0.4829	157	0.4867	4661	4818	93
1.9216-1.9442	0.3221	154	0.3174	5056	5210	98
1.9442-1.9679	0.2865	164	0.2525	5028	5192	99
1.9679-1.9928	0.2545	168	0.2098	5035	5203	99
1.9928-2.0191	0.2428	163	0.2066	5099	5262	99
2.0191-2.0467	0.2441	159	0.196	5083	5242	99
2.0467-2.076	0.4155	135	0.3112	4789	4924	94
2.076-2.1069	0.2225	156	0.2072	5078	5234	99
2.1069-2.1399	0.2143	160	0.1702	5067	5227	99
2.1399-2.175	0.2411	147	0.1616	5110	5257	100
2.175-2.2125	0.1913	150	0.1704	5112	5262	99
2.2125-2.2527	0.3649	173	0.2897	4651	4824	92
2.2527-2.296	0.2696	126	0.2079	5033	5159	97
2.296-2.3429	0.2003	166	0.158	5092	5258	100
2.3429-2.3938	0.2037	171	0.1527	5100	5271	100
2.3938-2.4495	0.2007	182	0.1499	5125	5307	100
2.4495-2.5108	0.2086	152	0.1542	5110	5262	100
2.5108-2.5787	0.1881	164	0.1514	5089	5253	100
2.5787-2.6546	0.1948	153	0.1507	5170	5323	100
2.6546-2.7403	0.2199	140	0.1572	5129	5269	99
2.7403-2.8382	0.1777	172	0.1395	5118	5290	100
2.8382-2.9519	0.1705	128	0.1359	5178	5306	100
2.9519-3.0862	0.1814	151	0.1374	5186	5337	100
3.0862-3.2489	0.1701	168	0.1447	5148	5316	100
3.2489-3.4525	0.1861	175	0.1424	5137	5312	99
3.4525-3.7191	0.1579	151	0.1395	5163	5314	99
3.7191-4.0933	0.1418	151	0.1332	5140	5291	99
4.0933-4.6856	0.1228	154	0.1109	5228	5382	100
4.6856-5.9033	0.1601	160	0.1329	5273	5433	100
5.9033-93.73	0.1814	185	0.1687	5326	5511	98

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	2.7187	0.9675	-0.9337	1.4704	-0.7326	1.9088	-0.0414	-0.0258	0.179	0.0616	-0.0228	0.0494	-0.183	0.048	0.0152	0.174	-0.0375	0.0427	0.0651	-0.0261	0.113	-42.7355	-4.4093	-37.2624
2	0.3269	0.0701	0.0795	0.3141	-0.0228	0.4527	0.0262	-0.0595	0.081	0.0499	0.0006	-0.0027	-0.1696	-0.0282	-0.0312	0.13	-0.0218	0.0453	0.0715	-0.0179	0.1045	-45.194	-14.2547	-36.7614
3	0.5156	-0.1011	0.6238	0.0632	-0.08	1.4194	0.092	0.0328	0.0866	0.0124	-0.0761	-0.126	-0.2776	0.4445	0.0265	0.1463	-0.0921	0.046	0.2167	-0.0243	0.2022	-14.9512	-24.217	-50.1043
4	0.4837	-0.2044	-0.2908	0.3557	0.068	0.5985	0.0289	-0.0304	-0.0113	0.0222	-0.0121	-0.0242	-0.0435	0.0503	-0.0084	0.0727	-0.0321	0.0174	0.0855	-0.0065	0.0939	-32.9964	-30.4383	-43.6861
5	0.0572	-0.0073	0.0036	0.0003	0.0134	0.1445	0.021	-0.0093	0.0831	0.0278	-0.0327	-0.0934	-0.1558	0.1041	0.0063	0.1858	-0.0624	0.0319	0.1267	-0.0214	0.1685	-30.3156	-12.3215	-39.32
6	1.1916	0.6818	0.2146	1.5016	0.5313	0.8351	-0.0632	-0.0189	-0.2043	0.0895	0.0842	-0.0409	0.2379	-0.0027	-0.0526	0.2367	-0.028	-0.0189	0.0635	0.0318	0.1443	-52.607	-96.5635	-38.127
7	0.2364	0.1162	-0.1265	0.1902	0.0644	0.4247	0.0136	-0.0263	-0.1377	0.0397	-0.0128	-0.0495	0.2155	0.0113	0.0177	0.1582	-0.0003	-0.0249	0.0627	0.0226	0.1416	-45.2577	-89.3823	-38.8971
8	0.6656	0.0585	0.4514	0.2623	0.0681	1.0442	-0.0095	0.0689	-0.0847	0.0543	0.0682	0.1641	0.2615	-0.2116	-0.0597	0.1131	-0.1502	-0.0132	0.2083	0.0573	0.1711	-72.5085	-78.906	-36.5825
9	0.8354	-0.3408	-1.2638	0.2849	0.2569	2.4744	0.0211	0.1036	-0.0957	-0.0606	-0.0577	0.2056	0.1794	-0.369	0.0576	0.1245	-0.0709	-0.037	0.1841	-0.0037	0.1837	-75.7802	-75.9662	-58.7577
10	0.3847	-0.188	0.3692	0.3839	-0.0627	0.6801	0.0203	-0.0041	0.0015	-0.0014	0.0015	0.0729	0.0525	-0.0525	-0.0181	0.0577	-0.0268	0.0009	0.0935	0.0141	0.0931	-61.1683	-70.5267	-46.0544
11	0.2461	-0.2458	0.0248	0.4063	0.0098	0.0112	-0.0741	-0.027	-0.1346	-0.0746	0.0928	0.2479	0.14	-0.1787	-0.0223	0.2224	-0.0959	0.0351	0.1	0.029	0.1732	-67.9011	-86.3173	-35.0088
12	0.9974	0.193	0.3754	0.2464	0.3318	1.5173	-0.0731	-0.0672	-0.1404	0.2414	0.0634	-0.1113	0.3807	0.0037	0.0011	0.2083	-0.0536	0.0235	0.0999	0.049	0.1635	-61.8125	-93.1282	-30.6399
13	0.2031	-0.4174	0.4342	0.942	-1.0524	1.2101	0.051	0.003	-0.1672	-0.0974	0.053	0.1242	0.2733	-0.1452	-0.1077	0.1686	-0.05	-0.026	0.1211	-0.0243	0.1689	-62.77	-87.6809	-60.2156
14	3.6507	1.3741	-0.429	2.0205	-0.3535	1.4729	-0.0074	-0.0605	-0.1017	0.1256	0.0609	-0.0183	-0.0648	0.0487	-0.0321	0.1561	-0.0255	0.0355	0.1165	-0.0154	0.0424	-55.1794	-36.0503	-6.7441
15	0.3541	-0.1387	-0.0108	0.3834	-0.0044	0.3074	0.0108	-0.0978	0.0282	0.1173	-0.0029	0.0179	-0.0237	-0.0177	-0.002	0.1105	-0.0265	0.0285	0.1264	-0.014	0.0636	-52.0501	-35.2733	-16.2789
16	0.4699	-0.7277	0.2625	1.6468	-0.2526	0.2122	0.0764	-0.1189	-0.0724	0.1284	-0.0206	0.4022	-0.0034	-0.2207	-0.0807	0.113	-0.0339	0.0617	0.2358	0.018	0.195	-79.8451	-50.9894	-28.5964
17	0.326	0.1908	0.0482	0.5653	0.2098	0.3495	0.0196	0.0118	0.0001	0.0304	0.0024	0.0559	-0.0264	-0.0296	-0.0233	0.064	-0.0021	0.0224	0.1118	0.0094	0.0773	-62.2358	-43.1995	-33.3466
18	0.0811	-0.0093	0.2312	0.0024	-0.0089	0.722	0.0733	-0.0312	0.0257	0.1075	0.0189	0.1569	0.0181	-0.235	0.0219	0.169	0.0244	0.1333	0.2155	0.0105	0.0996	-69.3888	-31.69	-17.34
19	0.9321	0.7323	-0.5483	1.8911	-0.7931	0.4322	0.0181	-0.1074	-0.0165	0.3128	-0.1131	-0.0839	-0.3093	0.1366	0.1039	0.1477	0.0231	0.0882	0.1366	-0.026	0.1186	-63.5086	-27.7629	-10.8286
20	0.0769	0.3567	0.2652	1.5689	1.1799	0.8839	0.0679	-0.0813	-0.0161	0.1841	-0.1129	0.097	0.0924	-0.2629	0.0984	0.1387	-0.0405	0.0381	0.1865	0.0111	0.1	-66.4327	-57.2213	-16.5195
21	0.2464	-0.1831	0.1811	0.7618	0.0709	0.5741	0.0032	-0.0793	-0.0552	0.1272	0.0262	0.0468	0.0683	-0.0634	-0.0228	0.1121	-0.0257	0.0072	0.1267	0.0215	0.0687	-50.3342	-63.942	-11.6329
22	1.2218	0.8293	-0.0747	1.3784	-0.1354	0.3177	0.0232	-0.1481	0.0081	0.123	-0.0549	-0.1705	-0.0025	0.1191	0.0251	0.1514	0.0263	-0.0774	0.1539	0.0124	0.1408	-24.3699	-68.1994	-21.7318
23	0.554	-0.9257	-0.1951	2.3592	0.1996	0.2251	0.0136	-0.0708	0.1202	0.2034	0.0287	-0.3843	0.0022	0.1873	-0.0582	0.0928	-0.0308	-0.0457	0.1976	-0.0223	0.1667	-18.9051	-46.2166	-24.2537
24	0.469	0.3077	-0.131	0.626	-0.0634	0.3633	0.0229	-0.0155	-0.0146	0.0427	0.0046	-0.0432	0.0346	0.0377	-0.0268	0.0569	0.0026	-0.0178	0.0904	0.0106	0.0715	-33.8715	-57.8466	-30.9699
25	0.1608	-0.0232	-0.2317	0.0088	-0.023	1.154	0.0177	-0.1379	-0.0745	0.15	0.035	-0.1407	0.0302	0.2722	-0.0041	0.1946	0.0162	-0.0743	0.1794	0.0159	0.1048	-29.5925	-69.3537	-14.8024
26	0.8503	0.585	0.4905	1.7366	0.5279	0.5262	-0.0187	-0.1793	-0.0845	0.3002	-0.1546	0.1285	0.2666	-0.1444	0.1105	0.2031	0.0184	-0.0554	0.1324	0.0518	0.0968	-36.545	-73.2041	-8.5456
27	0.4803	0.7405	-0.5677	1.242	-0.9362	0.7098	0.0518	-0.2087	-0.0335	0.1325	-0.0204	-0.0781	-0.0747	0.1746	0.0146	0.1739	-0.0341	-0.0291	0.182	-0.0122	0.1099	-32.7331	-43.7036	-13.691

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 (resseq 3:28)	A	3 - 28
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 29:131)	A	29 - 131
3	X-RAY DIFFRACTION	3	chain 'A' and (resseq 132:196)	A	132 - 196
4	X-RAY DIFFRACTION	4	chain 'A' and (resseq 197:326)	A	197 - 326
5	X-RAY DIFFRACTION	5	chain 'A' and (resseq 327:399)	A	327 - 399
6	X-RAY DIFFRACTION	6	chain 'B' and (resseq 3:28)	B	3 - 28
7	X-RAY DIFFRACTION	7	chain 'B' and (resseq 29:105)	B	29 - 105
8	X-RAY DIFFRACTION	8	chain 'B' and (resseq 106:145)	B	106 - 145
9	X-RAY DIFFRACTION	9	chain 'B' and (resseq 146:196)	B	146 - 196
10	X-RAY DIFFRACTION	10	chain 'B' and (resseq 197:326)	B	197 - 326
11	X-RAY DIFFRACTION	11	chain 'B' and (resseq 327:355)	B	327 - 355
12	X-RAY DIFFRACTION	12	chain 'B' and (resseq 356:376)	B	356 - 376
13	X-RAY DIFFRACTION	13	chain 'B' and (resseq 377:399)	B	377 - 399
14	X-RAY DIFFRACTION	14	chain 'C' and (resseq 3:28)	C	3 - 28
15	X-RAY DIFFRACTION	15	chain 'C' and (resseq 29:131)	C	29 - 131
16	X-RAY DIFFRACTION	16	chain 'C' and (resseq 132:196)	C	132 - 196
17	X-RAY DIFFRACTION	17	chain 'C' and (resseq 197:326)	C	197 - 326
18	X-RAY DIFFRACTION	18	chain 'C' and (resseq 327:355)	C	327 - 355
19	X-RAY DIFFRACTION	19	chain 'C' and (resseq 356:376)	C	356 - 376
20	X-RAY DIFFRACTION	20	chain 'C' and (resseq 377:399)	C	377 - 399
21	X-RAY DIFFRACTION	21	chain 'D' and (resseq 3:105)	D	3 - 105
22	X-RAY DIFFRACTION	22	chain 'D' and (resseq 106:145)	D	106 - 145
23	X-RAY DIFFRACTION	23	chain 'D' and (resseq 146:196)	D	146 - 196
24	X-RAY DIFFRACTION	24	chain 'D' and (resseq 197:326)	D	197 - 326
25	X-RAY DIFFRACTION	25	chain 'D' and (resseq 327:355)	D	327 - 355
26	X-RAY DIFFRACTION	26	chain 'D' and (resseq 356:376)	D	356 - 376
27	X-RAY DIFFRACTION	27	chain 'D' and (resseq 377:399)	D	377 - 399

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