PDB-4a2c: Crystal structure of galactitol-1-phosphate dehydrogenase from Es...

ID or keywords:

Entry

Database: PDB / ID: 4a2c

Title

Crystal structure of galactitol-1-phosphate dehydrogenase from Escherichia coli

Components

GALACTITOL-1-PHOSPHATE 5-DEHYDROGENASE

Keywords

OXIDOREDUCTASE / METAL BINDING-SITE

Function / homology

Function and homology information

galactitol-1-phosphate 5-dehydrogenase /

galactitol-1-phosphate 5-dehydrogenase activity / galactitol catabolic process / protein homodimerization activity / zinc ion binding / identical protein binding /

cytosol
Similarity search - Function

Biological species

ESCHERICHIA COLI (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.87 Å

Authors

Alvarez, Y. / Esteban-Torres, M. / Acebron, I. / de las Rivas, B. / Munoz, R. / Mancheno, J.M.

Citation

Journal: FEBS Lett. / Year: 2012
Title: The Crystal Structure of Galactitol-1-Phosphate 5-Dehydrogenase from Escherichia Coli K12 Provides Insights Into its Anomalous Behavior on Imac Processes
Authors: Esteban-Torres, M. / Alvarez, Y. / Acebron, I. / De Las Rivas, B. / Munoz, R. / Kohring, G.-W. / Roa, A.M. / Sobrino, M. / Mancheno, J.M.

History

Deposition	Sep 26, 2011	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Aug 8, 2012	Provider: repository / Type: Initial release
Revision 1.1	Aug 22, 2012	Group: Database references
Revision 1.2	Oct 3, 2012	Group: Database references
Revision 1.3	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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.ptnr1_symmetry / _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.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _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.ptnr1_symmetry / _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_conn.ptnr2_symmetry / _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	4a2c.cif.gz	292.8 KB	Display	PDBx/mmCIF format
PDB format	pdb4a2c.ent.gz	239.2 KB	Display	PDB format
PDBx/mmJSON format	4a2c.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/a2/4a2c ftp://data.pdbj.org/pub/pdb/validation_reports/a2/4a2c	HTTPS FTP

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Related structure data

Related structure data	2dq4S S: Starting model for refinement
Similar structure data	4ueo-d 2fze-d 2fzw-d 2cf5-1 6ye3-1 1xgu-d 5eii-1 1m6w-d 7aas-1 1bto-2 4dlb-d 1mc5-d 4m1g-d 1m6h-d 5vkd-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	#13 - Jan 2001 Alcohol Dehydrogenase similarity (9) #32 - Aug 2002 Chaperones similarity (1)

Deposited unit

A: GALACTITOL-1-PHOSPHATE 5-DEHYDROGENASE

B: GALACTITOL-1-PHOSPHATE 5-DEHYDROGENASE

hetero molecules

75.2 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)	43.720, 77.140, 107.510
Angle α, β, γ (deg.)	90.00, 95.36, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	GALACTITOL-1-PHOSPHATE 5-DEHYDROGENASE / / GALACTITOL-1-PHOSPHATE DEHYDROGENASE Mass: 37430.066 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ESCHERICHIA COLI (E. coli) / Strain: K-12 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: P0A9S3, galactitol-1-phosphate 5-dehydrogenase
#2: Chemical	ChemComp-NI / NICKEL (II) ION / Nickel Mass: 58.693 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Ni
#3: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 608 / 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: 2.4 Å³/Da / Density % sol: 49 % / Description: NONE
Crystal grow	pH: 6.5 / Details: PH 6.5

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-4 / Wavelength: 0.9334
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 18, 2011
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9334 Å / Relative weight: 1
Reflection	Resolution: 1.87→29.8 Å / Num. obs: 56481 / % possible obs: 95.9 % / Observed criterion σ(I): 2 / Redundancy: 3.7 % / R_merge(I) obs: 0.09 / Net I/σ(I): 9.2
Reflection shell	Resolution: 1.87→1.97 Å / Redundancy: 3.7 % / R_merge(I) obs: 0.53 / Mean I/σ(I) obs: 2.5 / % possible all: 95.9

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE: 1.7.1_743)	refinement
MOSFLM		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2DQ4

2dq4

Resolution: 1.87→28.952 Å / SU ML: 0.6 / σ(F): 1.38 / Phase error: 28.09 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2729	2862	5.1 %
R_work	0.2127	-	-
obs	0.2158	56448	95.89 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 45.946 Å² / k_sol: 0.343 e/Å³

Refinement step

Cycle: LAST / Resolution: 1.87→28.952 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5254	0	5	608	5867

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	5427
X-RAY DIFFRACTION	f_angle_d	1.127	7374
X-RAY DIFFRACTION	f_dihedral_angle_d	16.077	1982
X-RAY DIFFRACTION	f_chiral_restr	0.084	846
X-RAY DIFFRACTION	f_plane_restr	0.005	958

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.87-1.9022	0.3368	120	0.2731	2508	X-RAY DIFFRACTION	89
1.9022-1.9368	0.3459	129	0.2602	2491	X-RAY DIFFRACTION	91
1.9368-1.9741	0.2829	122	0.2406	2591	X-RAY DIFFRACTION	91
1.9741-2.0144	0.2696	135	0.2206	2529	X-RAY DIFFRACTION	92
2.0144-2.0581	0.3101	130	0.2249	2583	X-RAY DIFFRACTION	93
2.0581-2.106	0.2698	145	0.2308	2592	X-RAY DIFFRACTION	94
2.106-2.1587	0.3022	134	0.2195	2662	X-RAY DIFFRACTION	95
2.1587-2.217	0.2655	144	0.2099	2611	X-RAY DIFFRACTION	95
2.217-2.2822	0.3164	145	0.2197	2665	X-RAY DIFFRACTION	95
2.2822-2.3558	0.29	157	0.2153	2645	X-RAY DIFFRACTION	96
2.3558-2.44	0.2939	135	0.2146	2707	X-RAY DIFFRACTION	96
2.44-2.5376	0.3041	142	0.2136	2708	X-RAY DIFFRACTION	97
2.5376-2.6531	0.285	153	0.2087	2686	X-RAY DIFFRACTION	98
2.6531-2.7928	0.2931	153	0.2058	2750	X-RAY DIFFRACTION	99
2.7928-2.9676	0.2961	148	0.2072	2795	X-RAY DIFFRACTION	99
2.9676-3.1965	0.2266	132	0.2001	2794	X-RAY DIFFRACTION	100
3.1965-3.5177	0.2713	156	0.2023	2801	X-RAY DIFFRACTION	100
3.5177-4.0255	0.2803	175	0.1954	2807	X-RAY DIFFRACTION	100
4.0255-5.0673	0.2242	162	0.1813	2788	X-RAY DIFFRACTION	100
5.0673-28.9557	0.2489	145	0.253	2873	X-RAY DIFFRACTION	100

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	0.0479	0.1354	-0.3873	2.3997	0.0773	3.7999	-0.1564	0.5133	0.0083	-0.6077	0.5137	0.6326	0.4292	-1.2194	-0.3442	0.6264	-0.3096	-0.1087	0.5749	0.158	0.3361	17.1725	-12.6583	-14.1505
2	2.0787	2.2516	-0.5042	5.7864	-1.8745	2.467	0.027	0.2754	0.1921	-0.4753	0.0993	-0.084	0.1014	-0.0674	-0.1262	0.245	0.0131	0.0762	0.1566	0.0513	0.1474	30.2265	-8.0435	-5.1122
3	9.2155	-0.1073	2.5354	0.4393	1.1507	3.8757	0.2208	0.2163	0.3765	-0.4103	0.2246	0.9744	-0.3641	-0.6024	-0.4129	0.3009	0.101	0.0056	0.4013	0.1654	0.5159	7.9578	-14.0138	-1.8039
4	1.8487	1.5548	-0.4835	2.2356	-0.3048	2.7496	0.0039	0.3173	0.2909	-0.2697	0.0214	0.007	-0.1443	-0.412	-0.0229	0.2849	0.1	0.095	0.2015	0.0553	0.2294	23.5301	-9.7485	-3.9424
5	2.8475	-0.3547	-1.68	4.5897	1.1024	4.0124	-0.107	-0.1144	-0.1333	-0.1446	-0.1765	-0.544	-0.1022	0.6653	0.2437	0.1903	0.0347	0.0425	0.2408	0.0817	0.1976	33.7032	-8.4678	2.9364
6	7.1668	1.4822	-1.3376	7.0663	1.0644	3.6925	0.0094	0.225	0.0859	-0.5124	-0.0507	-0.1537	-0.2344	0.0343	0.0615	0.2396	0.0116	0.0693	0.127	0.0328	0.1542	21.4415	2.3528	13.3873
7	9.0827	1.1625	4.1518	5.047	0.9471	6.5758	0.3101	0.1351	0.8991	-0.2881	-0.5097	0.3805	-0.6564	-0.7091	0.1765	0.3801	0.2136	0.1925	0.355	0.0573	0.3982	18.4821	-5.0622	-0.9158
8	1.7298	0.0243	-0.4759	3.1515	-0.2295	1.7629	-0.0645	-0.1963	-0.1938	-0.4179	-0.2447	-0.4471	0.2691	0.2491	0.2533	0.1556	0.0309	0.0899	0.1916	0.0898	0.2284	29.7644	-15.1816	1.2708
9	5.358	-1.9241	-2.6961	6.7833	3.7711	6.3518	0.1298	0.0433	-0.1331	-0.1533	0.0314	0.3414	-0.3362	-0.1531	-0.1433	0.1003	0.0003	-0.0041	0.1252	0.0311	0.1406	20.6049	-15.7876	15.6567
10	0.3839	0.4581	-0.8647	3.7001	-0.9689	3.4224	-0.0038	0.1117	-0.3193	0.2862	-0.1737	-0.1229	0.2418	0.2202	0.1606	0.0733	0.0472	0.036	0.1477	-0.0166	0.18	16.3988	-21.3985	23.3834
11	0.9651	0.5759	-0.3912	1.9598	-0.0012	2.0411	-0.1897	0.0257	-0.3318	0.019	-0.1348	-0.0711	0.3826	0.1083	0.2196	0.179	0.0509	0.0783	0.1076	-0.0258	0.2094	15.538	-27.2841	18.7043
12	1.7066	-1.2567	-1.2637	1.1772	1.5945	2.6838	-0.1203	-0.0752	-0.1177	0.4435	-0.1794	0.2111	0.4617	-0.3849	0.2406	0.3366	-0.0738	0.1633	0.1482	-0.075	0.2888	6.8454	-32.3243	19.9295
13	5.7938	5.9172	5.7466	6.7955	5.0573	6.5732	0.0803	-0.3379	-0.5165	0.4851	-0.141	0.0299	0.6919	-0.5572	0.0263	0.321	-0.0281	0.1491	0.1571	0.0058	0.2545	7.9285	-28.7712	34.2022
14	2.4917	-0.6079	-0.6863	2.0523	-1.4536	2.7227	-0.0148	0.0984	-0.2629	0.0344	-0.1007	0.3141	-0.0546	-0.3213	0.1051	0.1337	0.0127	0.0278	0.133	-0.0682	0.1711	6.2668	-18.8715	24.117
15	2.4111	-0.0953	0.6743	0.5409	-0.103	2.0872	0.0557	0.3675	0.0213	-0.1288	-0.0895	0.1934	0.1151	-0.3162	-0.0128	0.0939	0.0208	-0.1324	0.2506	-0.134	0.2845	-1.4236	-12.7291	21.9357
16	3.4375	1.2021	-3.131	3.2079	-1.6355	7.1788	0.06	0.1053	0.0154	-0.2207	-0.0775	-0.0356	-0.1972	-0.1327	0.0025	0.1186	-0.0001	-0.0111	0.0636	-0.0223	0.0971	12.88	-10.693	22.6108
17	2.6699	1.7223	0.9368	5.8827	1.821	3.164	-0.1612	-0.003	-0.2416	-0.1701	0.2452	-0.4991	0.456	0.2014	-0.0738	0.1867	0.0327	0.0464	0.1357	0.0515	0.1412	27.2429	-21.461	11.4772
18	2.6428	1.6416	-2.6424	2.6215	-1.7808	2.655	-0.3497	0.5898	0.1199	-0.5856	0.2449	0.1627	0.4475	-0.4494	-0.0044	0.742	-0.2983	0.0829	0.3716	-0.0076	0.2544	15.9025	-24.1477	-10.0652
19	1.4421	1.008	0.0324	8.8288	-5.9858	4.4446	-0.8223	-1.2055	0.339	0.9907	1.0991	0.5908	-0.9563	-1.1529	-0.216	0.3447	0.1846	-0.0077	0.6347	-0.2585	0.6831	6.0637	-23.4222	-1.5055
20	5.5859	-0.0859	-2.9807	2.7512	-0.0287	2.0123	-0.0528	0.3223	0.2334	-0.4524	0.1297	-0.1361	0.1173	-0.1495	-0.0629	0.5125	-0.1008	-0.0334	0.1158	0.0688	0.1733	21.341	-23.4336	-3.88
21	1.044	-0.7242	0.8842	2.8951	0.3244	1.1819	-0.1474	0.0249	0.1513	-0.228	0.0456	0.7322	-0.0105	-0.4876	0.0764	0.1238	-0.1005	-0.0167	0.4203	0.1403	0.325	-16.5245	-8.3034	59.4006
22	2.8124	-1.4204	1.7488	5.8584	-2.5519	6.088	0.1272	0.136	-0.0983	0.0382	-0.1157	0.0642	0.2555	0.1182	-0.019	0.0496	-0.0482	0.0005	0.2094	0.0005	0.1098	-4.0388	-7.3072	58.8674
23	0.2449	0.132	0.2591	1.3386	-0.3664	0.6046	-0.0227	0.2465	-0.0418	-0.2866	0.0065	0.2897	0.0463	-0.2322	-0.0881	0.2425	-0.0864	-0.3622	0.3493	0.0308	0.4138	-15.9697	-8.9807	46.064
24	1.4009	0.7562	-0.3948	2.4606	0.6321	3.0677	0.0477	-0.2921	-0.1871	0.496	-0.1745	-0.1857	0.0282	0.411	0.1055	0.2052	-0.0735	-0.0517	0.2255	0.0366	0.1604	2.1413	-7.4649	62.3368
25	6.615	-2.5444	4.1184	8.6378	0.7152	3.2557	0.0113	0.075	-0.1437	0.3028	0.1605	0.2092	0.1499	-0.0212	-0.1753	0.1968	0.0015	0.0637	0.168	0.0503	0.168	7.0447	-20.4786	46.0849
26	9.5455	-1.5757	0.3338	7.7428	-3.7663	1.8524	0.0478	0.6095	-0.5097	-0.6732	-0.3967	0.5552	0.5545	-0.6658	0.3297	0.2281	-0.0532	-0.0615	0.2403	-0.0581	0.1923	-6.0444	-13.752	50.8031
27	2.5938	0.4355	0.1628	3.4328	-0.3522	1.7262	0.0717	-0.1147	0.184	0.5462	-0.1273	-0.206	-0.148	0.1877	0.038	0.1696	-0.0536	-0.0516	0.1861	0.0197	0.1076	0.6154	-2.5408	59.2416
28	0.1073	0.1395	-0.5991	2.8617	-0.753	3.4153	-0.014	-0.0106	-0.0089	0.018	-0.1921	-0.0518	-0.1096	0.0543	0.2128	0.0851	-0.002	-0.0314	0.1002	-0.0146	0.0978	8.0095	2.8992	39.6762
29	3.9551	-2.2837	0.1794	3.8151	0.3844	2.1476	0.185	0.0852	0.1605	0.0188	-0.2115	-0.0552	-0.1724	-0.2722	0.0365	0.1651	0.0564	-0.016	0.1079	-0.0252	0.1124	2.1203	13.3067	35.1325
30	0.171	0.1184	0.106	0.4998	0.9419	1.8719	0.0659	0.1365	-0.0207	-0.2148	-0.0845	0.0802	-0.1165	-0.0747	0.0997	0.3608	0.3017	-0.2222	0.2611	-0.0626	0.1926	0.7347	12.8851	24.5865
31	8.2234	-4.6797	3.9031	5.6943	-1.8514	5.228	0.0574	0.5516	0.6027	-0.432	-0.1081	-0.2939	-0.1463	0.3006	0.1137	0.3171	0.07	0.0089	0.1584	0.0873	0.1855	11.5659	10.9012	20.8408
32	2.6699	0.4451	-0.4031	1.9805	-0.0749	1.4038	-0.0272	0.0695	0.1447	-0.3821	-0.2504	0.2428	-0.1481	-0.3067	0.1977	0.1269	0.0569	-0.046	0.1575	-0.0647	0.1286	4.0349	-0.0173	27.4268
33	2.7435	0.9162	0.1332	0.7398	-0.0644	0.0343	0.0736	0.0373	0.3837	-0.1255	-0.1637	0.3337	-0.1956	-0.4286	0.0841	0.1949	0.0917	-0.1039	0.3131	-0.1027	0.2605	-1.706	-6.6636	20.1679
34	5.6539	0.2634	-4.1293	3.0925	-1.4171	4.7627	-0.0705	0.0291	-0.0952	-0.3546	-0.3086	-0.0051	0.2141	-0.0153	0.3523	0.1006	0.0591	-0.0356	0.1191	-0.0521	0.1707	8.2581	-6.4022	26.6082
35	3.3725	-4.6726	3.6489	6.4726	-5.055	3.9475	-0.0791	-0.0463	-0.3913	0.0219	-0.032	-0.2764	0.4101	0.1828	0.1029	0.1626	-0.0075	-0.0093	0.2329	0.0412	0.2244	7.8385	-10.3825	47.8753
36	3.7978	3.4664	0.7157	4.5126	2.4683	2.5775	-0.036	-0.1803	-0.1513	0.2716	0.1451	-0.6803	0.0211	0.6314	-0.1128	0.1033	-0.0234	-0.0532	0.2443	0.0266	0.167	11.2623	-1.5463	50.4263
37	0.6913	0.35	-0.9442	2.2193	-0.9384	1.9226	0.0821	-0.2821	0.4683	0.3208	0.0753	-0.0405	-0.1256	0.1228	-0.1235	0.2077	-0.0587	-0.0286	0.1595	-0.0613	0.1444	0.3634	10.6333	52.0309
38	1.3832	0.704	0.343	1.6192	0.5723	0.2103	-0.0897	-0.2169	-0.0228	0.0727	-0.1455	0.6532	-0.0677	-0.4777	0.1994	0.0965	-0.0041	-0.0033	0.4504	0.029	0.3809	-18.4795	3.9968	54.2008
39	2.5704	0.5496	1.219	0.3872	0.9142	2.1617	-0.4886	0.7048	1.3448	-0.2318	0.2613	0.2538	-0.4483	0.0377	0.2783	0.2783	-0.0442	-0.2518	0.2741	0.0173	0.5288	-17.1241	7.3299	43.2545
40	5.4514	-0.4524	-0.457	3.8171	4.2189	4.6636	0.1885	-0.26	0.1048	0.4365	-0.2843	0.1754	0.0697	-0.1338	0.0947	0.223	-0.0047	-0.0078	0.1073	0.0156	0.1849	-8.9866	5.1187	55.2039

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 1:20)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 21:37)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 38:49)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 50:71)
5	X-RAY DIFFRACTION	5	(CHAIN A AND RESID 72:88)
6	X-RAY DIFFRACTION	6	(CHAIN A AND RESID 89:106)
7	X-RAY DIFFRACTION	7	(CHAIN A AND RESID 107:114)
8	X-RAY DIFFRACTION	8	(CHAIN A AND RESID 115:143)
9	X-RAY DIFFRACTION	9	(CHAIN A AND RESID 144:154)
10	X-RAY DIFFRACTION	10	(CHAIN A AND RESID 155:171)
11	X-RAY DIFFRACTION	11	(CHAIN A AND RESID 172:195)
12	X-RAY DIFFRACTION	12	(CHAIN A AND RESID 196:221)
13	X-RAY DIFFRACTION	13	(CHAIN A AND RESID 222:229)
14	X-RAY DIFFRACTION	14	(CHAIN A AND RESID 230:258)
15	X-RAY DIFFRACTION	15	(CHAIN A AND RESID 259:277)
16	X-RAY DIFFRACTION	16	(CHAIN A AND RESID 278:292)
17	X-RAY DIFFRACTION	17	(CHAIN A AND RESID 293:319)
18	X-RAY DIFFRACTION	18	(CHAIN A AND RESID 320:332)
19	X-RAY DIFFRACTION	19	(CHAIN A AND RESID 333:340)
20	X-RAY DIFFRACTION	20	(CHAIN A AND RESID 341:346)
21	X-RAY DIFFRACTION	21	(CHAIN B AND RESID 1:24)
22	X-RAY DIFFRACTION	22	(CHAIN B AND RESID 25:41)
23	X-RAY DIFFRACTION	23	(CHAIN B AND RESID 42:57)
24	X-RAY DIFFRACTION	24	(CHAIN B AND RESID 58:87)
25	X-RAY DIFFRACTION	25	(CHAIN B AND RESID 88:105)
26	X-RAY DIFFRACTION	26	(CHAIN B AND RESID 106:114)
27	X-RAY DIFFRACTION	27	(CHAIN B AND RESID 115:143)
28	X-RAY DIFFRACTION	28	(CHAIN B AND RESID 144:183)
29	X-RAY DIFFRACTION	29	(CHAIN B AND RESID 184:205)
30	X-RAY DIFFRACTION	30	(CHAIN B AND RESID 206:220)
31	X-RAY DIFFRACTION	31	(CHAIN B AND RESID 221:228)
32	X-RAY DIFFRACTION	32	(CHAIN B AND RESID 229:262)
33	X-RAY DIFFRACTION	33	(CHAIN B AND RESID 263:277)
34	X-RAY DIFFRACTION	34	(CHAIN B AND RESID 278:287)
35	X-RAY DIFFRACTION	35	(CHAIN B AND RESID 288:294)
36	X-RAY DIFFRACTION	36	(CHAIN B AND RESID 295:305)
37	X-RAY DIFFRACTION	37	(CHAIN B AND RESID 306:322)
38	X-RAY DIFFRACTION	38	(CHAIN B AND RESID 323:331)
39	X-RAY DIFFRACTION	39	(CHAIN B AND RESID 332:340)
40	X-RAY DIFFRACTION	40	(CHAIN B AND RESID 341:346)

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