PDB-6zq4: Crystal structure of Chaetomium thermophilum Glycerol Kinase in c...

ID or keywords:

Entry

Database: PDB / ID: 6zq4

Title

Crystal structure of Chaetomium thermophilum Glycerol Kinase in complex with substrate in P1 space group

Components

Glycerol kinase-like protein

Keywords

TRANSFERASE /

Kinase /

Glycerol /

Metabolism

Function / homology

Function and homology information

glycerol kinase /

glycerol kinase activity / glycerol-3-phosphate metabolic process / glycerol catabolic process /

phosphorylation /

Biological species

Chaetomium thermophilum (fungus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.02 Å

Authors

Wilk, P. / Wator, E. / Grudnik, P.

Funding support

Poland, 2items

Citation

Journal: Int J Mol Sci / Year: 2020
Title: Structural Characterization of Glycerol Kinase from the Thermophilic Fungus Chaetomium thermophilum .
Authors: Wilk, P. / Kuska, K. / Wator, E. / Malecki, P.H. / Wos, K. / Tokarz, P. / Dubin, G. / Grudnik, P.

History

Deposition	Jul 9, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Dec 23, 2020	Provider: repository / Type: Initial release
Revision 1.1	Dec 30, 2020	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.pdbx_database_id_PubMed ..._citation.journal_volume / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2	Jan 31, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	6zq4.cif.gz	2.2 MB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/zq/6zq4 ftp://data.pdbj.org/pub/pdb/validation_reports/zq/6zq4	HTTPS FTP

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Related structure data

Related structure data	6zq5C 6zq6C 6zq7C 6zq8C 2d4wS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6zq6-2 5gn5-1 6j9x-2 3wxj-2 5azj-2 2d4w-d 3wxk-2 6k79-1 3wxl-2 6j9q-1 5azj-1 5gn6-2 5azi-2 3wxk-1 6jae-1 6j9x-1 5gn5-2 6jaf-d 6k79-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

Related structure data

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Glycerol kinase-like protein

B: Glycerol kinase-like protein

C: Glycerol kinase-like protein

D: Glycerol kinase-like protein

E: Glycerol kinase-like protein

F: Glycerol kinase-like protein

G: Glycerol kinase-like protein

H: Glycerol kinase-like protein

hetero molecules

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

1

A: Glycerol kinase-like protein

hetero molecules

D: Glycerol kinase-like protein

hetero molecules

defined by author&software
Evidence: light scattering, MALS
115 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Glycerol kinase-like protein

hetero molecules

C: Glycerol kinase-like protein

hetero molecules

defined by author&software
115 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Glycerol kinase-like protein

hetero molecules

H: Glycerol kinase-like protein

hetero molecules

defined by author&software
114 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

F: Glycerol kinase-like protein

hetero molecules

G: Glycerol kinase-like protein

hetero molecules

defined by author&software
114 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	61.380, 112.820, 179.540
Angle α, β, γ (deg.)	85.770, 90.040, 85.450
Int Tables number	1
Space group name H-M	P1

#1: Protein	Glycerol kinase-like protein Mass: 57067.277 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Chaetomium thermophilum (strain DSM 1495 / CBS 144.50 / IMI 039719) (fungus) Gene: CTHT_0042250 / Production host: Escherichia coli (E. coli) / References: UniProt: G0SAG9
#2: Chemical	ChemComp-PO4 / PHOSPHATE ION / Phosphate Mass: 94.971 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: PO₄
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1706 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.71 Å³/Da / Density % sol: 54.57 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.125-0.3 M CaCl2; 16-19% PEG 3350

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

BESSY

/ Beamline: 14.2 / Wavelength: 0.9184 Å

Detector

Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Jan 29, 2019

Radiation

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

Radiation wavelength

Wavelength: 0.9184 Å / Relative weight: 1

Reflection

Resolution: 2.02→23.01 Å / Num. obs: 307534 / % possible obs: 97.4 % / Redundancy: 6.2 % / B_iso Wilson estimate: 42.317 Å² / CC_1/2: 0.991 / R_merge(I) obs: 0.219 / R_rim(I) all: 0.237 / Χ²: 0.986 / Net I/σ(I): 4.85 / Num. measured all: 1906807 / Scaling rejects: 4966

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
2.02-2.07	3.678	1.474	0.74	71895	23391	19548	0.269	1.717	83.6
2.07-2.13	3.849	1.228	0.94	83420	22806	21672	0.356	1.425	95
2.13-2.19	3.85	1.066	1.08	80845	22140	21000	0.419	1.236	94.9
2.19-2.25	4.696	1.094	1.35	96842	21515	20624	0.532	1.22	95.9
2.25-2.33	7.201	1.185	1.71	149059	20792	20700	0.657	1.276	99.6
2.33-2.41	7.152	0.92	2.14	143807	20211	20108	0.737	0.991	99.5
2.41-2.5	7.079	0.744	2.55	137184	19478	19378	0.812	0.802	99.5
2.5-2.6	6.771	0.572	3.12	124959	18710	18455	0.873	0.618	98.6
2.6-2.72	7.004	0.457	3.9	124960	17941	17842	0.913	0.493	99.4
2.72-2.85	6.905	0.388	4.45	117840	17140	17066	0.93	0.419	99.6
2.85-3.01	6.819	0.304	5.5	110430	16346	16195	0.958	0.329	99.1
3.01-3.19	7.339	0.256	7.17	113223	15466	15428	0.97	0.275	99.8
3.19-3.41	7.228	0.218	8.49	105344	14589	14575	0.977	0.234	99.9
3.41-3.68	6.948	0.184	9.96	92977	13429	13381	0.981	0.198	99.6
3.68-4.03	6.787	0.166	10.83	83788	12459	12346	0.985	0.178	99.1
4.03-4.51	7.024	0.152	12.13	78290	11196	11146	0.988	0.164	99.6
4.51-5.21	6.866	0.143	12.39	67738	9914	9866	0.989	0.154	99.5
5.21-6.38	6.645	0.13	11.98	54887	8364	8260	0.989	0.14	98.8
6.38-9.02	7.028	0.115	13.26	45404	6461	6460	0.994	0.123	100
9.02-23.01	6.864	0.109	12.48	23915	3527	3484	0.993	0.117	98.8

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Processing

Software

Name	Version	Classification
PHENIX	1.17.1_3660	refinement
XSCALE		data scaling
PDB_EXTRACT	3.25	data extraction
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2d4w

2d4w

Resolution: 2.02→23.01 Å / SU ML: 0.33 / Cross valid method: THROUGHOUT / σ(F): 1.91 / Phase error: 27.13 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2399	3227	1.05 %
R_work	0.2054	303937	-
obs	0.2058	307164	97.31 %

Solvent computation

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

Displacement parameters

B_iso max: 232.16 Å² / B_iso mean: 57.0019 Å² / B_iso min: 17.82 Å²

Refinement step

Cycle: final / Resolution: 2.02→23.01 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	31206	0	102	1706	33014
B_iso mean	-	-	39.68	48.9	-
Num. residues	-	-	-	-	4084

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 23

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.02-2.05	0.4449	110	0.3766	10366	10476	76
2.05-2.08	0.3935	135	0.3495	12727	12862	95
2.08-2.11	0.3706	139	0.3324	13026	13165	95
2.11-2.15	0.3284	135	0.321	12752	12887	95
2.15-2.19	0.3034	138	0.3149	12976	13114	95
2.19-2.23	0.3427	135	0.3033	12727	12862	95
2.23-2.28	0.3153	144	0.2794	13572	13716	99
2.28-2.32	0.288	142	0.2663	13395	13537	100
2.32-2.38	0.2781	144	0.2544	13573	13717	100
2.38-2.44	0.3004	143	0.2522	13526	13669	100
2.44-2.5	0.2821	143	0.246	13461	13604	99
2.5-2.58	0.3095	143	0.2477	13419	13562	99
2.58-2.66	0.2841	143	0.2321	13477	13620	99
2.66-2.76	0.2474	143	0.221	13529	13672	100
2.76-2.87	0.2184	143	0.2276	13460	13603	99
2.87-3	0.2458	142	0.2203	13410	13552	99
3-3.15	0.2397	145	0.2097	13622	13767	100
3.15-3.35	0.2465	144	0.202	13559	13703	100
3.35-3.61	0.2128	144	0.1836	13583	13727	100
3.61-3.97	0.2021	142	0.1741	13376	13518	99
3.97-4.54	0.1855	144	0.1469	13549	13693	100
4.54-5.71	0.1953	143	0.1541	13490	13633	99
5.71-23.01	0.2099	143	0.1694	13362	13505	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	0.1595	0.2065	-0.2892	0.2978	-0.0304	0.9217	0.049	-0.0106	-0.0246	-0.5522	0.004	0.082	-0.1378	-0.2617	0.0004	0.5444	0.1115	-0.0476	0.3483	0.0385	0.4743	-23.5158	-23.749	-126.9483
2	0.6432	0.6047	-0.1122	0.7198	-0.1039	0.8346	0.1797	-0.058	-0.0133	0.1603	-0.0558	0.3434	-0.2573	-0.3563	0.0009	0.3908	0.0906	0.078	0.4214	0.0608	0.5437	-33.0787	-18.6901	-107.3503
3	0.0689	-0.0147	0.314	1.2582	0.3629	0.5532	0.1094	-0.1272	-0.0801	0.1206	-0.0156	0.1592	0.0026	-0.2144	-0	0.4094	0.01	0.0518	0.3241	0.0771	0.4561	-22.2404	-25.7144	-108.4652
4	0.9077	0.0191	0.3163	0.1497	0.0274	0.5648	0.1426	-0.1625	-0.1098	0.0506	-0.0311	-0.1165	0.0759	0.0087	-0	0.4994	0.008	0.0102	0.2684	0.0478	0.4097	-11.4165	-20.464	-104.5751
5	1.1355	-0.4286	0.2623	1.1409	0.5117	0.3552	-0.0904	-0.0801	-0.0526	-0.4239	0.1094	-0.0003	0.1525	0.0971	-0.0128	0.4541	-0.0627	0.0461	0.2432	0.0047	0.2884	-8.2525	6.077	-118.6013
6	0.4083	-0.1055	0.1923	0.2886	0.0893	0.0475	0.0032	-0.0713	-0.1273	-0.2472	0.141	-0.1816	0.0473	0.1686	0.0001	0.4736	-0.0057	0.0607	0.2578	-0.0055	0.3834	-3.2496	-6.6304	-112.568
7	0.0811	-0.0602	-0.025	0.2393	-0.1285	0.1273	-0.1068	0.0606	-0.1726	-0.3237	0.2805	-0.2999	0.0817	0.0665	0	0.4717	0.0047	0.0776	0.2784	0.0039	0.5027	-4.7423	-17.5122	-120.0706
8	0.1165	0.0892	0.07	0.1852	0.0475	-0.201	0.0668	0.002	-0.3472	-0.1693	0.2019	-0.5439	0.1247	0.0471	0.002	0.4012	0.015	0.081	0.3194	-0.01	0.7763	0.5068	-24.3303	-119.4862
9	0.1555	0.3599	0.254	0.6794	0.5514	0.1786	-0.005	-0.1349	-0.2171	-0.0656	0.0835	-0.0424	-0.1888	0.1144	-0	0.3563	-0.0024	-0.0084	0.3212	0.0272	0.382	-3.0117	6.2785	-105.8154
10	0.9138	-0.4517	-1.0272	0.9251	1.0187	0.6126	0.1094	0.3064	0.1854	-0.6235	-0.2687	0.0927	-0.2165	-0.1707	-0.1087	0.4408	0.0509	-0.1179	0.3644	-0.0677	0.3625	-29.4055	0.4138	-40.5457
11	0.661	0.2394	-0.391	0.9486	0.6173	0.7422	0.0279	-0.1325	0.052	0.0155	-0.3877	0.7919	-0.0722	-0.4334	-0.3265	0.241	0.0224	-0.0426	0.4276	-0.2312	0.6454	-41.7314	5.0934	-23.0279
12	0.5569	0.2331	-0.19	1.348	0.744	0.8704	-0.0026	-0.0795	0.0124	0.1142	-0.0756	0.0467	0.1924	0.0716	-0	0.2486	-0.0096	-0.0144	0.2553	-0.0442	0.2808	-23.2051	0.6911	-23.7199
13	0.4057	-0.2633	0.1146	1.3624	-0.1694	0.2232	-0.0668	0.0314	-0.0629	-0.5376	0.124	-0.0215	0.0944	0.1715	0.0166	0.4023	-0.0902	0.0561	0.3039	-0.0759	0.3307	-14.7067	30.2652	-30.0521
14	0.2943	-0.0461	-0.3168	0.47	0.4497	0.4448	0.0315	-0.0396	-0.027	-0.0445	0.0262	-0.235	-0.0954	0.2157	-0	0.2787	-0.0479	0.0135	0.2746	-0.0563	0.3169	-11.7685	17.6751	-22.7565
15	0.3177	0.3209	-0.5465	0.29	0.1738	0.4064	-0.0739	0.0849	-0.0886	-0.2672	0.2567	-0.2583	0.0164	0.109	-0	0.248	-0.0171	-0.0053	0.2879	-0.0569	0.339	-10.5881	7.1509	-30.2428
16	0.5976	-0.1689	0.4574	0.0402	0.5556	2.4679	0.0007	-0.3874	0.1074	-0.1024	0.0555	-0.3053	0.7143	0.4541	0.1462	-0.0236	0.0626	-0.0193	0.3672	-0.1337	0.4654	-7.0179	-1.005	-27.7585
17	0.3237	-0.0197	0.3623	0.5985	0.0494	0.1493	0.1785	-0.2519	-0.3633	0.0956	0.0479	-0.0245	-0.0325	0.0821	0.0375	0.2205	-0.0541	0.0179	0.219	-0.0473	0.2902	-13.6618	30.6589	-16.4602
18	0.5913	0.2856	0.1131	0.8544	0.3691	1.0008	0.044	0.0767	-0.1188	-0.6313	0.0473	-0.273	-0.1014	0.3415	0.0531	0.4521	-0.0091	0.1393	0.3862	-0.0184	0.4311	-6.9264	-41.0833	-39.0914
19	0.2152	0.0982	0.0131	0.2981	-0.1355	0.3734	-0.0722	-0.3031	-0.1619	0.3919	-0.0287	-0.3525	0.1531	0.1616	-0	0.3748	-0.0137	-0.077	0.4978	0.0568	0.5076	-4.947	-48.6161	-13.1824
20	0.5454	0.5435	-0.013	1.1814	0.0345	1.5423	0.0523	-0.1392	0.049	-0.07	-0.0665	-0.2049	-0.2746	0.208	-0.0001	0.3398	-0.0667	0.0237	0.297	-0.0244	0.3844	-9.7566	-35.749	-24.6867
21	0.2407	0.5325	-0.4835	0.844	0.0745	0.4778	-0.2345	0.0458	0.0806	-0.7182	0.1036	0.0593	-0.0866	-0.1213	-0	0.5008	-0.0557	-0.0442	0.3355	-0.0073	0.3113	-25.332	-62.5068	-33.7903
22	-0.0205	0.0652	-0.1159	0.5498	-0.382	0.2469	-0.0552	-0.0755	0.0585	-0.1877	0.0923	0.0992	-0.0093	-0.0956	-0.0001	0.3591	-0.0599	-0.0283	0.2995	-0.0495	0.3031	-28.5995	-62.2776	-24.6768
23	0.6475	0.3302	0.1191	0.3288	-0.168	0.2427	0.0515	0.0551	-0.0025	-0.2693	0.0291	0.3853	-0.2318	-0.3593	-0	0.4469	-0.0424	-0.0429	0.3707	-0.0064	0.3641	-32.3531	-48.3972	-33.6516
24	0.4535	0.1694	-0.0969	0.5946	0.1843	0.533	0.0233	-0.0043	0.1458	-0.0252	0.0288	0.4145	-0.2474	-0.1988	0.0002	0.3931	0.0029	-0.0043	0.3028	-0.0438	0.4049	-30.2448	-48.5512	-29.0929
25	1.1927	0.3453	0.6967	0.3774	-0.5661	1.1672	-0.0129	0.4221	-0.0504	-0.6775	-0.26	-0.2358	0.3883	0.4113	-0.2448	0.5153	0.1308	0.1189	0.4157	0.1028	0.3962	-3.9319	-65.2906	-132.836
26	2.073	0.0934	0.679	2.2857	-1.1569	2.6903	-0.0048	-0.0175	0.2431	-0.2121	-0.4287	-0.5726	-0.034	0.4066	-1.1252	0.1527	0.0109	0.0296	0.2821	0.1573	0.4124	2.1474	-62.9509	-117.6338
27	0.4454	0.4206	-0.0929	1.7461	-0.6724	0.4919	-0.0715	-0.1149	0.095	-0.2768	0.0996	0.0723	0.0022	-0.0202	0.0731	0.2819	-0.0423	-0.0457	0.2152	0.015	0.2272	-18.6487	-79.5947	-115.236
28	0.1452	-0.0576	0.0232	1.4607	-0.7116	0.5898	0.0009	-0.0588	0.054	-0.1088	0.1278	0.2071	-0.052	-0.1461	0	0.275	-0.0017	-0.0276	0.2636	0.0362	0.316	-24.2158	-72.8172	-117.1248
29	0.8552	-0.2219	-0.1269	0.4123	-0.7198	0.9867	-0.0663	-0.1316	0.0994	0.6161	-0.1846	0.0084	-0.1866	0.3111	-0.2203	0.4266	-0.0998	-0.0735	0.4007	0.0554	0.2557	1.0253	-1.6299	-58.3006
30	0.9528	-0.1948	-0.1386	2.4816	-1.2779	3.2788	0.0028	0.1634	0.0425	-0.0257	-0.536	-0.5546	0.1628	0.786	-1.8099	0.1609	0.0201	0.0126	0.5573	0.2145	0.3636	11.4628	-1.6579	-75.2766
31	0.2958	-0.5202	0.0973	2.1654	-0.813	0.8539	-0.0389	0.0554	-0.0759	0.2223	0.0259	0.0818	-0.0119	-0.0664	-0.0003	0.2854	-0.0032	0.0086	0.3519	0.0203	0.2053	-9.8886	14.2308	-78.7441
32	-0.1125	-0.4901	-0.2455	1.4352	-0.4717	0.9041	-0.0481	0.0948	-0.0589	0.1423	0.2173	0.3243	0.0343	-0.265	0	0.2942	-0.0374	-0.0245	0.4085	0.0503	0.3258	-15.5576	7.4373	-76.6438
33	0.8368	-0.1466	0.725	0.5534	0.8265	0.9919	-0.1396	-0.2505	-0.0939	0.6384	-0.0083	0.2476	0.1755	-0.2261	-0.0606	0.4888	-0.0463	0.1075	0.4348	-0.0567	0.3314	-39.5918	-53.1174	24.4512
34	0.358	-0.4263	0.5217	0.9305	-0.5736	0.8133	0.1627	0.2584	-0.2945	-0.0887	-0.5473	0.6804	0.0448	-0.1632	-0.3449	0.2277	-0.0651	-0.006	0.4593	-0.2361	0.6427	-49.8069	-64.635	2.3203
35	0.9153	-0.6838	0.2347	0.9326	0.3161	1.2	-0.1075	-0.0482	-0.0037	0.0407	-0.2993	0.7263	-0.2679	-0.3169	-0.3208	0.2987	0.0335	0.0249	0.4591	-0.1705	0.5267	-49.0309	-48.1728	11.1994
36	0.8064	0.1497	0.3652	0.5778	0.7987	1.2038	-0.0252	0.0589	0.0472	-0.1692	0.0799	0.0829	-0.2719	0.1058	0	0.3197	-0.0266	0.0144	0.3702	-0.0286	0.2932	-29.6515	-55.1731	5.9701
37	0.3714	0.2185	0.0646	1.492	0.2409	0.3836	-0.0578	-0.1417	0.0211	0.5477	0.1725	0.0365	0.0854	-0.0143	0.0291	0.3682	0.0679	-0.0574	0.3771	-0.0891	0.3296	-23.6419	-81.192	14.8583
38	0.2526	-0.2826	-0.3387	0.6021	0.8155	0.6987	0.0205	0.0366	0.0073	-0.1262	0.1643	-0.1844	-0.0468	0.2019	0.0066	0.2412	-0.0045	-0.0337	0.3826	-0.0796	0.3318	-20.6443	-68.5472	7.5796
39	0.1201	-0.3276	0.5032	0.5683	-0.2341	0.6317	-0.2333	-0.0484	0.0361	0.3331	0.401	-0.3946	-0.1122	0.1975	0.0067	0.2504	-0.0164	-0.0207	0.4195	-0.0946	0.4011	-19.691	-58.0997	14.9635
40	0.1775	0.2534	0.2725	0.3397	0.5914	0.4817	0.0272	0.1051	0.0493	-0.2995	0.2103	-0.6626	-0.2738	0.2752	-0.0003	0.4227	-0.0489	0.0228	0.543	-0.1217	0.5072	-15.444	-50.4097	13.6656
41	0.9628	0.2746	-0.3362	0.7046	0.0455	0.1024	0.1439	0.367	0.2457	-0.1814	0.3016	-0.0402	-0.1499	0.0385	0.1836	0.2166	-0.0067	-0.0228	0.3724	-0.069	0.2965	-22.6908	-81.6574	1.3677
42	0.6169	-0.2854	-0.4305	0.6656	0.1681	1.2964	0.0151	-0.2178	0.0392	0.2462	0.0427	-0.1108	0.236	0.5315	0	0.4884	0.0655	-0.0337	0.4618	-0.0041	0.4122	0.3143	-12.0484	25.7063
43	0.6266	-0.1886	0.2772	0.6419	-0.1325	1.8625	0.0847	0.1261	-0.0708	-0.1101	-0.0501	-0.1612	0.3437	0.513	0	0.4321	0.1064	0.0342	0.5028	-0.0216	0.4291	2.7031	-12.2124	8.0751
44	0.6335	-0.446	0.3021	1.3633	-0.5393	0.3859	-0.0895	-0.0387	-0.1064	0.3989	0.1245	0.1413	0.2342	-0.0025	0	0.4743	0.031	0.0356	0.3757	-0.0114	0.3112	-15.6539	1.5192	13.1572
45	0.1435	-0.2996	0.0758	0.7772	-0.303	0.3857	-0.0618	0.0188	0.0081	0.1886	0.218	0.1297	0.1538	-0.1115	-0	0.4293	0.0192	0.0118	0.39	-0.0029	0.3394	-20.4049	7.9243	10.6082
46	0.3011	0.1373	-0.2409	0.1493	-0.0343	0.3198	-0.145	-0.3169	-0.255	0.1276	0.4495	0.3692	0.0888	-0.2517	0	0.4851	0.0041	0.0303	0.3297	0.0526	0.43	-20.7669	-6.367	20.7157
47	0.1857	0.0417	0.036	0.0636	-0.1881	0.2953	0.1695	-0.1733	-0.1024	-0.1587	0.3449	0.4127	0.4878	-0.3753	0.0006	0.6347	-0.0423	-0.0134	0.4893	0.0321	0.6797	-24.943	-14.1028	22.0326
48	0.0303	-0.1512	0.0118	0.4437	-0.2463	0.0364	-0.0982	-0.1582	-0.4433	-0.2338	0.1526	-0.0463	0.1915	-0.0115	-0	0.3377	0.0023	-0.0209	0.3374	-0.0219	0.3606	-22.6581	14.934	3.8472
49	0.8068	-0.4521	0.3486	0.4985	0.2136	1.1648	0.044	-0.1266	-0.0669	0.3837	-0.0749	0.1059	-0.2039	-0.5041	-0	0.5966	0.0079	0.0172	0.6195	0.0009	0.3663	-34.5481	-42.4189	-70.8771
50	0.0657	-0.2631	0.037	0.6627	0.0466	0.0203	0.3251	0.1974	-0.3318	-0.6232	-0.2098	0.1764	0.0123	-0.5726	0.007	0.6208	0.0195	-0.1996	0.7716	-0.0219	0.4176	-38.2511	-54.0004	-95.0758
51	1.023	-0.5519	-0.1346	1.6412	0.4312	0.4857	0.1234	0.1223	0.108	-0.1098	-0.1344	0.1552	-0.3794	-0.4009	0.0001	0.544	0.1441	-0.0285	0.5613	0.0313	0.3299	-35.2069	-38.7973	-84.8929
52	0.0904	-0.4396	-0.2747	1.7349	0.5146	0.6037	-0.0455	-0.0003	0.0967	0.3068	0.0882	-0.218	-0.2409	-0.026	-0	0.4922	0.001	-0.071	0.3403	0.0087	0.3062	-16.409	-60.2426	-81.2106
53	-0.0024	0.0139	0.1715	0.2699	0.2492	0.9119	-0.0623	-0.0048	0.12	0.0949	0.2635	-0.5237	-0.3593	0.1528	0.0002	0.6211	-0.0426	-0.0712	0.3481	-0.048	0.4397	-10.683	-44.6979	-74.3193
54	0.1206	-0.2752	-0.1012	0.4229	0.2995	0.0791	0.1073	0.1228	0.1671	-0.0128	0.1152	0.0187	-0.2228	-0.1581	0	0.3984	-0.0393	-0.005	0.3552	0.0205	0.3477	-11.9383	-71.8244	-88.051

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 (resid 65 through 146 )	A	65 - 146
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 147 through 258 )	A	147 - 258
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 259 through 340 )	A	259 - 340
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 341 through 383 )	A	341 - 383
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 384 through 446 )	A	384 - 446
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 447 through 489 )	A	447 - 489
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 490 through 525 )	A	490 - 525
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 526 through 559 )	A	526 - 559
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 560 through 583 )	A	560 - 583
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 65 through 160 )	B	65 - 160
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 161 through 287 )	B	161 - 287
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 288 through 383 )	B	288 - 383
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 384 through 446 )	B	384 - 446
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 447 through 489 )	B	447 - 489
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 490 through 524 )	B	490 - 524
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 525 through 559 )	B	525 - 559
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 560 through 583 )	B	560 - 583
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 65 through 173 )	C	65 - 173
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 174 through 212 )	C	174 - 212
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 213 through 372 )	C	213 - 372
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 373 through 424 )	C	373 - 424
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 425 through 473 )	C	425 - 473
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 474 through 511 )	C	474 - 511
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 512 through 583 )	C	512 - 583
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 65 through 173 )	D	65 - 173
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 174 through 340 )	D	174 - 340
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 341 through 489 )	D	341 - 489
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 490 through 583 )	D	490 - 583
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 65 through 146 )	E	65 - 146
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 147 through 340 )	E	147 - 340
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 341 through 489 )	E	341 - 489
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 490 through 583 )	E	490 - 583
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 65 through 173 )	F	65 - 173
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 174 through 212 )	F	174 - 212
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 213 through 310 )	F	213 - 310
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 311 through 383 )	F	311 - 383
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 384 through 446 )	F	384 - 446
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 447 through 489 )	F	447 - 489
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 490 through 524 )	F	490 - 524
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 525 through 559 )	F	525 - 559
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 560 through 583 )	F	560 - 583
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 64 through 160 )	G	64 - 160
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 161 through 340 )	G	161 - 340
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 341 through 424 )	G	341 - 424
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 425 through 489 )	G	425 - 489
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 490 through 524 )	G	490 - 524
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 525 through 559 )	G	525 - 559
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 560 through 583 )	G	560 - 583
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 65 through 173 )	H	65 - 173
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 174 through 212 )	H	174 - 212
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 213 through 340 )	H	213 - 340
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 341 through 489 )	H	341 - 489
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 490 through 559 )	H	490 - 559
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 560 through 583 )	H	560 - 583

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