PDB-3zzn: 5-Mutant (R79W, R151A, E279A, E299A,E313A) Lactate-Dehydrogenase ...

ID or keywords:

Entry

Database: PDB / ID: 3zzn

Title

5-Mutant (R79W, R151A, E279A, E299A,E313A) Lactate-Dehydrogenase from Thermus thermophillus

Components

LACTATE DEHYDROGENASE

Keywords

OXIDOREDUCTASE / PROTEIN ADAPTATION / CONFORMATIONAL ENERGY LANDSCAPE / HYPERTHERMOPHILIC

Function / homology

Function and homology information

L-lactate dehydrogenase / lactate metabolic process / L-lactate dehydrogenase activity / glycolytic process / cytoplasm
Similarity search - Function

Biological species

THERMUS THERMOPHILUS (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.9 Å

Authors

Colletier, J.P. / Mraihi, S. / Madern, D.

Citation

Journal: Mol. Biol. Evol. / Year: 2012
Title: Sampling the conformational energy landscape of a hyperthermophilic protein by engineering key substitutions.
Authors: Colletier, J.P. / Aleksandrov, A. / Coquelle, N. / Mraihi, S. / Mendoza-Barbera, E. / Field, M. / Madern, D.

History

Deposition	Sep 2, 2011	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Feb 8, 2012	Provider: repository / Type: Initial release
Revision 1.1	Mar 7, 2012	Group: Other
Revision 1.2	May 30, 2012	Group: Other
Revision 1.3	Feb 28, 2018	Group: Advisory / Database references / Source and taxonomy Category: citation / citation_author ...citation / citation_author / entity_src_gen / pdbx_validate_polymer_linkage Item: _citation.journal_abbrev / _citation.journal_id_ISSN ..._citation.journal_abbrev / _citation.journal_id_ISSN / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.title / _citation_author.name / _entity_src_gen.pdbx_host_org_scientific_name / _entity_src_gen.pdbx_host_org_strain / _pdbx_validate_polymer_linkage.label_alt_id_2
Revision 1.4	Apr 3, 2019	Group: Data collection / Experimental preparation / Category: exptl_crystal_grow / Item: _exptl_crystal_grow.temp
Revision 1.5	May 29, 2019	Group: Data collection / Experimental preparation / Category: exptl_crystal_grow / Item: _exptl_crystal_grow.method
Revision 1.6	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 / 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 / _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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PDBx/mmCIF format	3zzn.cif.gz	482.7 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	3zzn_validation.pdf.gz	1 MB	Display	wwPDB validaton report
Full document	3zzn_full_validation.pdf.gz	1.1 MB	Display
Data in XML	3zzn_validation.xml.gz	53.5 KB	Display
Data in CIF	3zzn_validation.cif.gz	74.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/zz/3zzn ftp://data.pdbj.org/pub/pdb/validation_reports/zz/3zzn	HTTPS FTP

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Related structure data

Related structure data	4a73C 2v6mS 2v7p 2xxb 2xxj C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4a73-d 4i9q-2 3vpg-d 2v6m-d 2e37-1 2q08-3 2e37-2 2e37-6 3oyx-1 3qep-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	#102 - Jun 2008 Lactate Dehydrogenase similarity (10) #154 - Oct 2012 Citric Acid Cycle similarity (6) #142 - Oct 2011 PDB Pioneers similarity (10)

Deposited unit

A: LACTATE DEHYDROGENASE

B: LACTATE DEHYDROGENASE

C: LACTATE DEHYDROGENASE

D: LACTATE DEHYDROGENASE

hetero molecules

131 kDa, 4 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)	157.123, 59.597, 153.076
Angle α, β, γ (deg.)	90.00, 93.37, 90.00
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
1	2
2	2

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	CHAIN A AND (RESSEQ 22:80 OR RESSEQ 83:103 OR RESSEQ...
2	1	1	CHAIN D AND (RESSEQ 22:80 OR RESSEQ 83:103 OR RESSEQ...
1	1	2	CHAIN B AND (RESSEQ 22:80 OR RESSEQ 83:103 OR RESSEQ...
2	1	2	CHAIN C AND (RESSEQ 22:80 OR RESSEQ 83:103 OR RESSEQ...

NCS ensembles :

ID
1
2

#1: Protein	LACTATE DEHYDROGENASE Mass: 32599.373 Da / Num. of mol.: 4 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) THERMUS THERMOPHILUS (bacteria) / Strain: HB8 / Plasmid: PTTHLDH12 / Production host: Escherichia coli DH5[alpha] (bacteria) / References: UniProt: Q5SJA1, L-lactate dehydrogenase
#2: Chemical	ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE Mass: 427.201 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Comment: ADP, energy-carrying molecule*YM
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 416 / Source method: isolated from a natural source / Formula: H₂O
Compound details	ENGINEERED RESIDUE IN CHAIN A, ARG 58 TO TRP ENGINEERED RESIDUE IN CHAIN A, ARG 128 TO ALA ...ENGINEERED RESIDUE IN CHAIN A, ARG 58 TO TRP ENGINEERED RESIDUE IN CHAIN A, ARG 128 TO ALA ENGINEERED RESIDUE IN CHAIN A, GLU 260 TO ALA ENGINEERED RESIDUE IN CHAIN A, GLU 279 TO ALA ENGINEERED RESIDUE IN CHAIN A, GLU 292 TO ALA ENGINEERED RESIDUE IN CHAIN B, ARG 58 TO TRP ENGINEERED RESIDUE IN CHAIN B, ARG 128 TO ALA ENGINEERED RESIDUE IN CHAIN B, GLU 260 TO ALA ENGINEERED RESIDUE IN CHAIN B, GLU 279 TO ALA ENGINEERED RESIDUE IN CHAIN B, GLU 292 TO ALA ENGINEERED RESIDUE IN CHAIN C, ARG 58 TO TRP ENGINEERED RESIDUE IN CHAIN C, ARG 128 TO ALA ENGINEERED RESIDUE IN CHAIN C, GLU 260 TO ALA ENGINEERED RESIDUE IN CHAIN C, GLU 279 TO ALA ENGINEERED RESIDUE IN CHAIN C, GLU 292 TO ALA ENGINEERED RESIDUE IN CHAIN D, ARG 58 TO TRP ENGINEERED RESIDUE IN CHAIN D, ARG 128 TO ALA ENGINEERED RESIDUE IN CHAIN D, GLU 260 TO ALA ENGINEERED RESIDUE IN CHAIN D, GLU 279 TO ALA ENGINEERED RESIDUE IN CHAIN D, GLU 292 TO ALA

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.76 Å³/Da / Density % sol: 55.43 % / Description: NONE
Crystal grow	Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 9 Details: 5-MUT TT-LDH WAS CRYSTALLIZED AT 10MG/ML BY THE HANGING-DROP VAPOUR-DIFFUSION METHOD, FOLLOWING THE MIXING OF THE PROTEIN AND THE MOTHER-LIQUOR SOLUTIONS AT A 1:1 RATIO. THE MOTHER LIQUOR ...Details: 5-MUT TT-LDH WAS CRYSTALLIZED AT 10MG/ML BY THE HANGING-DROP VAPOUR-DIFFUSION METHOD, FOLLOWING THE MIXING OF THE PROTEIN AND THE MOTHER-LIQUOR SOLUTIONS AT A 1:1 RATIO. THE MOTHER LIQUOR SOLUTION WAS 0.1 M HEPES BUFFER PH 9, 18-20% PEG 6000, 2 M LICL2, 500 MICROMOLAR ADP. CRYSTALS GREW WITHIN A WEEK AT 4 DEGREES CELSIUS.

Crystal

Density Matthews: 2.76 Å³/Da / Density % sol: 55.43 % / Description: NONE

Crystal grow

Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 9
Details: 5-MUT TT-LDH WAS CRYSTALLIZED AT 10MG/ML BY THE HANGING-DROP VAPOUR-DIFFUSION METHOD, FOLLOWING THE MIXING OF THE PROTEIN AND THE MOTHER-LIQUOR SOLUTIONS AT A 1:1 RATIO. THE MOTHER LIQUOR ...

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-4 / Wavelength: 0.933
Detector	Type: ADSC CCD / Detector: CCD / Date: May 10, 2009
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.933 Å / Relative weight: 1
Reflection	Resolution: 2.9→45.53 Å / Num. obs: 30826 / % possible obs: 96.8 % / Observed criterion σ(I): 3 / Redundancy: 3.47 % / B_iso Wilson estimate: 41.99 Å² / R_merge(I) obs: 0.103 / Net I/σ(I): 14.25
Reflection shell	Resolution: 2.9→3 Å / Redundancy: 3.55 % / R_merge(I) obs: 0.485 / Mean I/σ(I) obs: 3.05 / % possible all: 96.8

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2V6M

2v6m

Resolution: 2.9→45.47 Å / SU ML: 0.87 / σ(F): 1.99 / Phase error: 25.3 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2512	2039	6.6 %
R_work	0.1878	-	-
obs	0.1919	30812	96.84 %

Solvent computation

Shrinkage radii: 0.72 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 38.828 Å² / k_sol: 0.324 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.2486 Å²	0 Å²	-3.2788 Å²
2-	-	1.8068 Å²	0 Å²
3-	-	-	-1.5582 Å²

Refinement step

Cycle: LAST / Resolution: 2.9→45.47 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9135	0	54	416	9605

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.015	9658
X-RAY DIFFRACTION	f_angle_d	1.704	13200
X-RAY DIFFRACTION	f_dihedral_angle_d	18.057	3492
X-RAY DIFFRACTION	f_chiral_restr	0.107	1526
X-RAY DIFFRACTION	f_plane_restr	0.016	1731

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	2175	X-RAY DIFFRACTION	POSITIONAL
1	2	D	2175	X-RAY DIFFRACTION	POSITIONAL	0.468
2	1	B	2241	X-RAY DIFFRACTION	POSITIONAL
2	2	C	2241	X-RAY DIFFRACTION	POSITIONAL	0.601

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 (%)
2.9-2.9675	0.3388	143	0.2768	1887	X-RAY DIFFRACTION	97
2.9675-3.0417	0.3494	142	0.2643	1883	X-RAY DIFFRACTION	97
3.0417-3.1239	0.3078	139	0.2694	1934	X-RAY DIFFRACTION	97
3.1239-3.2158	0.3854	145	0.2586	1864	X-RAY DIFFRACTION	97
3.2158-3.3195	0.3026	148	0.226	1909	X-RAY DIFFRACTION	98
3.3195-3.4382	0.3232	141	0.2019	1906	X-RAY DIFFRACTION	98
3.4382-3.5758	0.2543	144	0.1971	1913	X-RAY DIFFRACTION	97
3.5758-3.7384	0.2773	158	0.1888	1914	X-RAY DIFFRACTION	97
3.7384-3.9354	0.2586	150	0.181	1889	X-RAY DIFFRACTION	97
3.9354-4.1818	0.2417	156	0.1728	1881	X-RAY DIFFRACTION	97
4.1818-4.5044	0.1891	148	0.1525	1906	X-RAY DIFFRACTION	97
4.5044-4.9572	0.1732	105	0.1382	1965	X-RAY DIFFRACTION	95
4.9572-5.6734	0.2037	104	0.1616	1942	X-RAY DIFFRACTION	97
5.6734-7.1434	0.2419	105	0.1645	1981	X-RAY DIFFRACTION	97
7.1434-45.4756	0.1501	111	0.1654	1999	X-RAY DIFFRACTION	94

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	0.6325	-0.038	-0.1598	0.5562	0.475	0.4227	0.005	0.0598	0.1487	-0.0789	-0.0186	0.0132	-0.1068	-0.035	-0.0263	0.0725	0.0063	-0.0038	0.0448	0.0468	0.0791	32.9735	-10.9273	58.4254
2	0.4373	-0.0678	0.0365	0.5813	0.2636	0.6264	0.0528	-0.0156	-0.0848	-0.0247	-0.0247	0.125	0.043	-0.1158	0.056	0.0542	-0.0274	0.005	-0.147	0.0137	0.0763	26.9841	-30.4173	52.0686
3	0.681	-0.7758	0.253	1.225	-0.3108	0.1013	0.172	0.1225	-0.1048	-0.1981	-0.0568	0.2304	0.0764	-0.0055	0.3425	0.0627	0.0498	-0.047	0.0775	-0.1044	0.2484	28.8013	-36.1918	47.5731
4	0.5583	-0.1586	-0.1279	0.5437	0.1602	0.823	-0.0589	-0.1023	0.0645	0.0351	-0.0029	0.0237	-0.0037	0.0597	-0.1613	0.091	0.0713	0.0121	0.113	-0.0654	0.0488	42.4458	-39.1816	60.9082
5	1.1343	0.2177	0.0022	0.3021	0.0495	0.6862	0.0486	0.0183	0.0521	0.0221	-0.031	-0.0006	-0.1223	0.1215	0.021	-0.0275	-0.0191	0.0049	0.0772	0.0428	0.1788	50.7435	-19.5264	50.1762
6	4.4812	-2.0514	2.2541	2.6402	-0.734	4.4883	0.2282	0.4228	0.6833	-0.1934	-0.3684	-0.4187	-0.2514	0.4424	0.2567	0.1201	0.0041	-0.0011	0.254	0.0896	0.2944	60.2628	-13.3515	49.1354
7	1.0465	0.577	-0.8738	1.8018	-1.6212	3.164	0.0932	-0.2402	0.0947	0.2736	-0.3375	-0.3253	-0.5091	0.5513	0.2047	0.1962	-0.0517	-0.1084	0.1591	0.0362	0.2386	51.0947	-12.0804	60.8928
8	0.5719	-0.0483	-0.0704	0.426	0.0871	0.4901	0.0406	0.0721	-0.1188	-0.005	-0.0473	-0.2515	0.1103	0.2715	-0.0229	-0.1562	0.1566	0.1102	0.0684	-0.0758	0.0661	50.5137	-29.6978	46.9655
9	2.3303	2.0794	-1.2041	2.3356	-1.1753	0.9428	0.0653	-0.2197	-0.1178	0.002	-0.2333	-0.5207	0.0728	0.3805	0.2691	0.0537	0.0636	-0.0672	0.2671	0.0163	0.3559	61.0217	-33.0845	60.8344
10	0.1596	0.0144	-0.0109	0.6366	0.0522	0.3035	-0.0256	0.1021	-0.1031	-0.2128	-0.1117	-0.0761	0.1352	0.008	-0.1216	0.3794	0.2427	0.2509	-0.163	-0.1774	-0.1094	35.2681	-20.4104	18.0412
11	1.1702	0.0861	0.3929	0.9201	0.6161	1.0013	-0.1088	0.2857	0.0701	-0.3355	-0.1843	0.0016	-0.0761	-0.1553	-0.2567	0.5604	-0.0667	0.1679	-0.0021	0.09	-0.0348	23.6175	-25.9535	9.9303
12	0.6997	-0.307	-0.1406	1.2635	0.6391	1.9939	-0.0737	0.1365	-0.0188	-0.2569	-0.0202	0.097	0.0566	-0.3637	0.0702	0.3533	0.018	-0.1011	0.2622	-0.0471	-0.0503	11.4608	-13.8847	25.1492
13	2.8746	1.1756	2.4705	1.3513	0.8045	2.861	0.093	-0.1419	0.1981	-0.2971	-0.2965	0.2306	-0.159	-0.6249	-0.4228	0.3786	0.2442	-0.1312	0.5755	0.0246	0.3097	1.6102	-8.6482	29.3368
14	1.2566	-0.4987	-0.9627	2.2966	-0.0823	1.3001	-0.2103	0.3489	-0.3258	-0.4522	-0.043	0.3062	0.2985	-0.4228	0.061	0.3072	-0.0547	-0.0118	0.2694	-0.0342	0.1155	11.4826	-23.7156	22.7125
15	2.5381	-0.1227	-1.0637	2.2516	2.0165	2.6104	-0.0128	0.6325	0.0067	-0.6706	-0.0727	0.2905	-0.0841	-0.5605	0.5579	0.5999	-0.0208	-0.2947	0.7398	-0.0562	0.2843	0.6335	-19.1196	9.9452
16	0.8446	-0.5256	-0.7784	0.4764	0.6577	0.9372	0.0686	0.016	0.1724	-0.1173	0.0406	-0.0763	-0.14	0.0287	0.5284	0.186	0.0217	-0.1986	0.0272	0.0522	0.1709	31.4818	-3.2207	56.8123
17	2.5282	-0.0218	0.1805	1.5338	-0.1403	0.8387	0.0035	-0.128	-0.1469	0.1259	-0.0132	0.0984	-0.0725	-0.2038	-0.1208	0.0549	0.0822	-0.0033	0.1278	-0.0139	0.0837	16.2385	-6.463	68.1471
18	0.3805	-0.1351	0.0204	0.1592	-0.0048	0.0965	-0.0824	-0.0432	-0.1247	-0.0325	-0.0005	0.0715	0.0144	-0.1187	0.0558	-0.1751	0.1876	-0.1132	0.1375	-0.0543	0.1065	9.9369	-18.21	48.1375
19	4.1035	-1.0517	-0.7878	2.0491	0.765	2.4448	0.02	0.5171	-0.3365	-0.1752	-0.1648	0.4197	0.0299	-0.3054	0.0381	0.0909	0.0528	-0.0516	0.2928	-0.0252	0.3131	0.6004	-23.008	42.7957
20	2.7398	0.1266	0.9577	2.2274	-0.3871	2.8403	0.0245	0.2687	-0.4498	-0.2191	0.021	0.3549	0.4382	-0.4266	-0.1976	0.1258	-0.0687	0.0518	0.1091	-0.0701	0.2604	7.9636	-30.2195	52.6483
21	0.9429	-0.4541	0.2285	0.5892	-0.2057	0.1501	-0.1153	-0.0269	0.0684	-0.0177	-0.0819	0.1988	-0.2348	-0.3423	-0.3453	-0.4244	0.4623	-0.1638	-0.0769	0.0519	0.0952	10.1764	-7.8347	50.5918
22	0.8433	0.1239	0.3399	0.5865	0.4189	0.812	-0.09	-0.4245	0.0793	0.1504	-0.0773	0.2248	-0.1057	-0.4103	0.6432	0.1216	0.1389	0.0566	0.4872	-0.0792	0.2064	-1.7454	-11.3706	63.0097
23	3.7197	-1.2885	-2.3435	2.1762	0.1107	5.5778	0.356	0.2737	0.2425	-0.3002	-0.0422	0.18	-0.8673	-1.0357	-0.1978	0.6071	0.1267	-0.0984	0.3346	0.0055	0.2498	10.599	-1.6783	19.9374
24	1.7586	0.6861	-0.2746	0.6338	0.1914	0.2916	0.2642	-0.1552	0.1162	0.1747	-0.1048	0.0766	-0.2922	-0.1122	0.011	0.5773	0.1392	0.0445	0.2196	-0.0297	0.1248	30.1159	4.6607	28.0598
25	0.501	0.22	-0.005	1.4947	-0.594	1.0119	-0.0918	0.1398	-0.0593	-0.2819	0.0352	-0.1259	0.014	0.0621	-0.0529	0.4823	-0.0084	0.1117	0.0058	-0.0596	0.0709	45.5098	7.7452	16.6471
26	0.3642	-0.0044	-0.2502	1.3138	-0.4982	0.8184	-0.0178	0.0492	0.1289	-0.1681	-0.0663	-0.1587	-0.0398	0.0929	-0.1395	0.2994	0.0933	0.318	0.007	0.3053	0.0041	52.0297	-12.1612	28.0586
27	0.4144	0.3537	-0.1098	1.073	0.3787	0.3106	-0.0579	0.0625	0.0988	-0.2779	-0.0067	0.0132	-0.311	-0.0523	-0.0461	0.5625	0.0666	0.0186	0.0554	0.0798	0.0084	28.6546	-1.1903	23.0391
28	5.1534	0.5877	0.3021	2.7801	-3.2573	7.0089	0.4082	-0.166	-0.4137	-0.4212	-0.3035	-0.3161	0.3578	0.7285	0.7792	0.2426	0.142	0.1914	0.3363	0.0661	0.4386	61.5354	-18.786	30.2706
29	2.2881	-0.3172	0.9117	0.1959	-0.7057	3.6782	0.0733	0.0846	-0.3514	-0.2208	-0.1499	-0.1508	0.8006	0.6433	0.7578	0.7636	0.1758	0.4142	0.2273	0.0095	0.3014	53.5834	-19.7269	17.7674
30	1.5975	0.1012	0.5723	2.0057	-0.0245	3.2198	0.0581	-0.0038	0.2232	-0.1473	-0.1978	-0.5161	-0.504	0.4666	-0.0626	0.2607	-0.0224	0.1175	0.1429	0.0048	0.2567	51.8133	-1.8039	31.1778
31	4.4503	-3.3049	1.9892	3.1049	-1.2678	1.7168	0.11	0.5364	0.1539	-0.4467	-0.4001	-0.7336	-0.2807	0.8806	0.3039	0.4855	-0.1777	0.3012	0.7159	0.102	0.5946	63.766	0.9788	18.7357

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN A AND (RESSEQ 22:72)
2	X-RAY DIFFRACTION	2	CHAIN B AND (RESSEQ 22:72)
3	X-RAY DIFFRACTION	3	CHAIN B AND (RESSEQ 73:96)
4	X-RAY DIFFRACTION	4	CHAIN B AND (RESSEQ 97:153)
5	X-RAY DIFFRACTION	5	CHAIN B AND (RESSEQ 154:196)
6	X-RAY DIFFRACTION	6	CHAIN B AND (RESSEQ 197:214)
7	X-RAY DIFFRACTION	7	CHAIN B AND (RESSEQ 215:247)
8	X-RAY DIFFRACTION	8	CHAIN B AND (RESSEQ 248:308)
9	X-RAY DIFFRACTION	9	CHAIN B AND (RESSEQ 309:331)
10	X-RAY DIFFRACTION	10	CHAIN D AND (RESSEQ 22:72)
11	X-RAY DIFFRACTION	11	CHAIN D AND (RESSEQ 73:153)
12	X-RAY DIFFRACTION	12	CHAIN D AND (RESSEQ 154:196)
13	X-RAY DIFFRACTION	13	CHAIN D AND (RESSEQ 197:214)
14	X-RAY DIFFRACTION	14	CHAIN D AND (RESSEQ 248:308)
15	X-RAY DIFFRACTION	15	CHAIN D AND (RESSEQ 309:331)
16	X-RAY DIFFRACTION	16	CHAIN A AND (RESSEQ 73:96)
17	X-RAY DIFFRACTION	17	CHAIN A AND (RESSEQ 97:153)
18	X-RAY DIFFRACTION	18	CHAIN A AND (RESSEQ 154:196)
19	X-RAY DIFFRACTION	19	CHAIN A AND (RESSEQ 197:214)
20	X-RAY DIFFRACTION	20	CHAIN A AND (RESSEQ 215:247)
21	X-RAY DIFFRACTION	21	CHAIN A AND (RESSEQ 248:308)
22	X-RAY DIFFRACTION	22	CHAIN A AND (RESSEQ 309:331)
23	X-RAY DIFFRACTION	23	CHAIN D AND (RESSEQ 215:247)
24	X-RAY DIFFRACTION	24	CHAIN C AND (RESSEQ 73:96)
25	X-RAY DIFFRACTION	25	CHAIN C AND (RESSEQ 97:153)
26	X-RAY DIFFRACTION	26	CHAIN C AND (RESSEQ 154:196)
27	X-RAY DIFFRACTION	27	CHAIN C AND (RESSEQ 22:72)
28	X-RAY DIFFRACTION	28	CHAIN C AND (RESSEQ 197:214)
29	X-RAY DIFFRACTION	29	CHAIN C AND (RESSEQ 215:247)
30	X-RAY DIFFRACTION	30	CHAIN C AND (RESSEQ 248:308)
31	X-RAY DIFFRACTION	31	CHAIN C AND (RESSEQ 309:331)

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