PDB-6xr5: Crystal Structure of Diphosphomevalonate decarboxylase (MVD1) Cry...

ID or keywords:

Entry

Database: PDB / ID: 6xr5

Title

Crystal Structure of Diphosphomevalonate decarboxylase (MVD1) Cryptococcus neoformans var. grubii serotype A

Components

Diphosphomevalonate decarboxylase

Keywords

LYASE / SSGCID / Diphosphomevalonate decarboxylase / Cryptococcus neoformans var. grubii / isopentenyl diphosphate biosynthesis / mevalonate pathway / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function and homology information

diphosphomevalonate decarboxylase / diphosphomevalonate decarboxylase activity / isopentenyl diphosphate biosynthetic process, mevalonate pathway / sterol biosynthetic process / ATP binding / cytosol
Similarity search - Function

Biological species

Cryptococcus neoformans var. grubii H99 (fungus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.7 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: to be published
Title: Crystal Structure of Diphosphomevalonate decarboxylase (MVD1) from Cryptococcus neoformans var. grubii serotype A
Authors: Abendroth, J. / Lorimer, D.D. / Horanyi, P.S. / Edwards, T.E.

History

Deposition	Jul 11, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 23, 2020	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	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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Download

PDBx/mmCIF format	6xr5.cif.gz	1.2 MB	Display	PDBx/mmCIF format
PDB format	pdb6xr5.ent.gz	1 MB	Display	PDB format
PDBx/mmJSON format	6xr5.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6xr5_validation.pdf.gz	528.8 KB	Display	wwPDB validaton report
Full document	6xr5_full_validation.pdf.gz	551.2 KB	Display
Data in XML	6xr5_validation.xml.gz	142.1 KB	Display
Data in CIF	6xr5_validation.cif.gz	214.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xr/6xr5 ftp://data.pdbj.org/pub/pdb/validation_reports/xr/6xr5	HTTPS FTP

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Related structure data

Related structure data	1j20S S: Starting model for refinement
Similar structure data	1r7m-d 1r17-d 1ktv-1 3n6s-1 4eht-d 4lrk-d 1v3u-d 6bms-d 5c6g-2 4ei7-d 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
Other databases	TargetTrack: CrneC.18225.a

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#210 - Jun 2017 Adenine Riboswitch in Action similarity (1) #130 - Oct 2010 Riboswitches similarity (1) #156 - Dec 2012 ABO Blood Type Glycosyltransferases similarity (1)

Deposited unit

A: Diphosphomevalonate decarboxylase

B: Diphosphomevalonate decarboxylase

C: Diphosphomevalonate decarboxylase

D: Diphosphomevalonate decarboxylase

E: Diphosphomevalonate decarboxylase

F: Diphosphomevalonate decarboxylase

G: Diphosphomevalonate decarboxylase

H: Diphosphomevalonate decarboxylase

hetero molecules

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

1

A: Diphosphomevalonate decarboxylase

E: Diphosphomevalonate decarboxylase

hetero molecules

defined by author&software
Evidence: gel filtration
88.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Diphosphomevalonate decarboxylase

G: Diphosphomevalonate decarboxylase

hetero molecules

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

3

C: Diphosphomevalonate decarboxylase

H: Diphosphomevalonate decarboxylase

hetero molecules

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

4

D: Diphosphomevalonate decarboxylase

F: Diphosphomevalonate decarboxylase

hetero molecules

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

Unit cell

Length a, b, c (Å)	95.510, 168.050, 101.210
Angle α, β, γ (deg.)	90.000, 90.140, 90.000
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Diphosphomevalonate decarboxylase Mass: 43908.727 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Details: The distances between Thr207 and Ser209 in chain A, between Ala203 and Ser208 in chain B, C and E, between Lys 204 and Ser 208 in chain D, between Thr 207 and Gly 212 in chain F, between Gly ...Details: The distances between Thr207 and Ser209 in chain A, between Ala203 and Ser208 in chain B, C and E, between Lys 204 and Ser 208 in chain D, between Thr 207 and Gly 212 in chain F, between Gly 206 and Ser 209 in chain G, and between Thr 207 and Ser 209 in chain H appear too long. The model was built in appropriate density, and the clone was sequenced. The authors therefore suspect a proteolytic cleavage in this area. Source: (gene. exp.) Cryptococcus neoformans var. grubii H99 (fungus) Strain: H99 / ATCC 208821 / CBS 10515 / FGSC 9487 / Gene: CNAG_05125 / Plasmid: CrneC.18225.a.B1 / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: J9VRT5, diphosphomevalonate decarboxylase
#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-ADE / ADENINE Mass: 135.127 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₅H₅N₅
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 3549 / 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: 2.32 Å³/Da / Density % sol: 46.9 %
Crystal grow	Temperature: 287 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: igaku Reagents MCSG1 screen D1: 200mM ammonium sulfate, 25% (w/V) PEG 3350, 100mM Bis-Tris / HCl pH 6.5: CrneC.18225.a.B1.PS38378 at 20.79mg/ml + 4mM AMPPNP / MgCl2:: tray: 297436d1 cryo: 15% EG: puck ihw4-7.

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-F / Wavelength: 0.97872 Å

Detector

Type: RAYONIX MX-300 / Detector: CCD / Date: Apr 12, 2018 / Details: Beryllium Lenses

Radiation

Monochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97872 Å / Relative weight: 1

Reflection

Resolution: 1.7→48.32 Å / Num. obs: 347919 / % possible obs: 99.7 % / Redundancy: 3.732 % / B_iso Wilson estimate: 26.612 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.052 / R_rim(I) all: 0.06 / Χ²: 1.073 / Net I/σ(I): 16.05 / Num. measured all: 1298519 / Scaling rejects: 8

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
1.7-1.74	3.132	0.439	2.39	78875	25799	25184	0.824	0.53	97.6
1.74-1.79	3.652	0.36	3.41	91491	25091	25049	0.905	0.422	99.8
1.79-1.84	3.812	0.293	4.43	92960	24409	24385	0.945	0.341	99.9
1.84-1.9	3.816	0.233	5.57	90448	23725	23705	0.961	0.271	99.9
1.9-1.96	3.818	0.178	7.33	87827	23025	23004	0.977	0.207	99.9
1.96-2.03	3.81	0.137	9.43	84648	22243	22215	0.985	0.159	99.9
2.03-2.11	3.805	0.113	11.33	81700	21487	21469	0.989	0.132	99.9
2.11-2.19	3.802	0.095	13.47	78359	20636	20610	0.991	0.11	99.9
2.19-2.29	3.799	0.082	15.61	75189	19815	19793	0.993	0.095	99.9
2.29-2.4	3.798	0.071	17.49	71946	18973	18945	0.995	0.083	99.9
2.4-2.53	3.8	0.064	19.34	68444	18033	18013	0.995	0.074	99.9
2.53-2.69	3.79	0.055	21.96	64546	17053	17031	0.996	0.064	99.9
2.69-2.87	3.764	0.045	25.63	60184	16009	15990	0.997	0.053	99.9
2.87-3.1	3.746	0.04	28.63	55986	14964	14944	0.998	0.047	99.9
3.1-3.4	3.734	0.035	32.14	51237	13743	13720	0.998	0.04	99.8
3.4-3.8	3.721	0.031	35.29	46183	12430	12413	0.998	0.036	99.9
3.8-4.39	3.742	0.027	38.1	41227	11027	11018	0.999	0.032	99.9
4.39-5.38	3.787	0.025	39.04	35098	9274	9268	0.999	0.03	99.9
5.38-7.6	3.817	0.025	38.45	27500	7209	7205	0.999	0.028	99.9
7.6-48.32	3.707	0.022	40.79	14671	4020	3958	0.999	0.026	98.5

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Processing

Software

Name	Version	Classification
PHENIX	1.18.2	refinement
XDS		data reduction
XSCALE		data scaling
PDB_EXTRACT	3.25	data extraction
MoRDa		phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: pdb entry 1j20 as per Morda

1j20

Resolution: 1.7→48.32 Å / SU ML: 0.19 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 18.72 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1816	1941	0.56 %	0
R_work	0.1563	345842	-	-
obs	0.1564	347783	99.68 %	-

Solvent computation

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

Displacement parameters

B_iso max: 101.91 Å² / B_iso mean: 27.1943 Å² / B_iso min: 8.69 Å²

Refinement step

Cycle: final / Resolution: 1.7→48.32 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	23413	0	118	3594	27125
B_iso mean	-	-	33.92	33.96	-
Num. residues	-	-	-	-	3120

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	25028
X-RAY DIFFRACTION	f_angle_d	0.976	34245
X-RAY DIFFRACTION	f_dihedral_angle_d	17.56	9309
X-RAY DIFFRACTION	f_chiral_restr	0.062	3912
X-RAY DIFFRACTION	f_plane_restr	0.007	4480

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 14

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.7-1.74	0.2609	135	0.258	24145	24280	98
1.74-1.79	0.3094	134	0.2232	24674	24808	100
1.79-1.84	0.242	158	0.1971	24654	24812	100
1.84-1.9	0.225	108	0.1772	24710	24818	100
1.9-1.97	0.2057	126	0.1712	24725	24851	100
1.97-2.05	0.2054	140	0.1785	24691	24831	100
2.05-2.14	0.1894	163	0.154	24737	24900	100
2.14-2.25	0.1748	124	0.1482	24754	24878	100
2.25-2.4	0.1753	115	0.1537	24755	24870	100
2.4-2.58	0.1574	118	0.1629	24780	24898	100
2.58-2.84	0.1778	125	0.1608	24751	24876	100
2.84-3.25	0.1903	163	0.1573	24764	24927	100
3.25-4.1	0.1825	155	0.1343	24793	24948	100
4.1-48.32	0.1424	177	0.1338	24909	25086	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	1.9296	-0.2833	-1.0857	0.5537	-0.237	2.5572	0.1303	0.1115	0.1799	-0.0573	0.0475	-0.0766	-0.0647	-0.0699	-0.1683	0.0961	-0.0145	0.011	0.0498	-0.0359	0.1407	13.4261	0.0859	36.2005
2	1.3717	0.2606	-1.1798	0.5776	-0.2519	1.8814	0.1266	0.0205	0.1643	-0.0564	-0.0155	-0.0436	-0.0147	0.0495	-0.0852	0.1302	0.0093	0.0092	0.0925	-0.0225	0.1556	17.9701	-2.4113	30.6357
3	0.9235	-1.0701	0.837	1.3377	-1.1334	1.045	-0.1691	0.0886	0.3752	0.2059	-0.0216	-0.3061	-0.163	0.2488	0.1819	0.1414	-0.0144	-0.021	0.2338	-0.0569	0.2146	12.533	6.0471	52.7034
4	0.8793	-0.3052	0.0985	0.7396	0.0488	1.1982	0.0014	-0.0209	0.0941	-0.0148	-0.0127	0.0301	-0.0214	-0.2487	-0.0174	0.0892	-0.0145	0.0015	0.1343	-0.0109	0.1318	-0.2591	5.4461	48.6296
5	2	-5.5055	4.3416	6.9259	4.5102	2	0.2589	0.1316	0.155	0.0323	0.0514	-0.1699	0.6826	0.3186	-0.3104	0.3848	-0.0103	0.1329	0.3527	0.1093	0.4129	17.9092	7.5212	35.2642
6	1.5503	0.3935	0.2224	1.1334	-0.8876	3.0035	0.0053	-0.0738	-0.0423	0.0867	-0.0146	-0.1334	-0.0326	0.1884	-0.0001	0.0924	0.0116	-0.0204	0.049	-0.0316	0.1243	-0.1664	-36.4627	13.6256
7	1.1701	-0.2532	0.4926	0.8694	-0.4745	1.3328	0.0171	-0.0934	0.0003	0.0581	-0.0224	-0.1204	-0.0267	0.0995	0.0098	0.1301	-0.0105	-0.013	0.125	-0.0181	0.1453	0.9467	-36.3068	18.4802
8	1.4154	0.1368	-0.4156	0.676	-0.1304	1.3714	-0.0361	0.0422	-0.06	-0.0281	0.0436	0.0575	0.0238	-0.149	0.0092	0.0818	0.0036	-0.0148	0.102	0.0065	0.1042	-16.2786	-39.5637	-3.7368
9	1.6523	0.0378	1.6831	0.8449	0.0369	2.5954	0.1397	-0.1627	-0.2624	0.1551	-0.0232	-0.0893	0.3098	-0.182	-0.0839	0.1647	-0.0441	-0.0039	0.1389	0.0508	0.1804	-8.0559	-47.6157	21.5184
10	2.007	2.0023	2.0013	1.998	1.998	2.0009	0.589	-0.043	-0.5046	-0.0565	0.1461	0.166	-0.5272	0.0804	-0.7446	0.4065	0.1487	-0.1038	0.4575	0.0883	0.6182	1.3838	-45.1546	14.3102
11	1.8665	-0.0364	1.6256	0.7175	-0.971	3.616	0.0541	-0.2097	-0.0787	0.11	0.0838	-0.0468	-0.072	-0.0032	-0.1086	0.1314	0.0331	0.001	0.1273	-0.0467	0.1087	44.9086	-42.855	63.8238
12	2.0402	-0.6898	1.7722	0.9642	-1.0245	3.2388	0.0524	0.0329	0.0149	0.0605	-0.0704	-0.1454	-0.2436	0.2581	0.0451	0.2083	-0.0142	0.0068	0.2166	-0.0138	0.1676	48.0483	-39.165	68.2858
13	0.6072	0.2484	0.6625	2.2843	0.6193	2.3443	0.112	-0.1947	0.0126	0.1137	-0.0489	-0.0844	-0.0823	-0.2515	-0.0767	0.1273	0.0105	0.0055	0.2265	0.0705	0.1581	30.3599	-46.9486	56.3576
14	2.8886	0.8952	-1.0193	1.6362	-0.4819	2.6057	0.0103	-0.1486	0.1585	0.0905	0.081	0.0608	-0.2652	-0.1309	-0.0516	0.1403	0.0419	-0.0149	0.0883	0.0078	0.0945	33.3771	-35.4062	45.1976
15	1.8379	0.4679	-0.2809	1.2004	-0.3555	1.6637	-0.0388	-0.2146	-0.2069	-0.0046	0.05	0.0936	0.1323	-0.2264	-0.0018	0.1092	-0.0004	-0.0092	0.1266	0.0458	0.1397	29.7271	-51.2203	42.7972
16	1.2922	-0.1898	0.3709	2.0177	0.1629	2.9161	0.1034	-0.201	-0.3834	-0.0522	-0.0043	0.0674	0.5674	-0.1723	-0.085	0.2159	-0.0291	-0.0094	0.1503	0.0672	0.2444	30.1999	-61.7871	42.5137
17	7.599	-3.0619	2.811	3.3612	-1.8974	5.1135	0.1725	-0.4795	-0.6259	0.2866	0.1397	-0.2108	0.4893	-0.05	-0.2909	0.2985	-0.0272	-0.1105	0.2123	0.031	0.263	46.5367	-54.1223	73.371
18	1.3046	0.0668	-0.3228	0.5958	0.7857	2.0165	0.0163	-0.1049	0.0941	0.0622	0.0126	0.0663	-0.0282	-0.0018	-0.0466	0.0942	0.0052	0.0167	0.0323	0.0191	0.1207	48.4962	-0.0534	44.945
19	1.1963	-0.4991	-0.5736	0.9757	0.5599	1.4301	0.0299	-0.0499	0.0337	0.0673	-0.0526	0.0862	0	-0.0901	0.0363	0.115	-0.0121	0.0133	0.0929	0.0049	0.1329	46.3601	-3.1372	47.9901
20	2.5689	1.3882	1.3743	0.9305	0.9478	0.99	-0.1193	-0.1224	0.4105	-0.0961	-0.0206	0.248	-0.1006	-0.1136	0.1387	0.1483	0.0062	-0.0016	0.1535	0.009	0.2077	51.2324	1.9994	26.3796
21	1.2383	0.1498	0.2443	0.6353	0.1393	1.112	-0.0423	0.0472	0.0522	-0.0129	0.048	-0.0951	-0.0429	0.2186	0.0006	0.0787	-0.0074	0.0145	0.1072	-0.0068	0.1138	66.1109	0.6942	25.6615
22	1.533	-0.0041	-1.8293	0.7456	0.05	2.6391	0.178	-0.1662	0.2788	0.1547	-0.0363	0.0896	-0.4188	0.14	-0.0961	0.1806	-0.026	-0.0007	0.1336	-0.0558	0.1844	55.6229	9.2599	50.4577
23	6.31	1.3061	5.4964	3.4603	-1.6812	7.2789	0.1847	-0.0378	0.0765	-0.0032	0.0436	0.0444	0.3023	-0.1897	-0.2396	0.3541	0.033	0.1124	0.2901	-0.0515	0.3845	46.2901	6.7856	43.5048
24	1.7088	-0.1589	-1.5942	1.1008	1.4834	3.7894	0.0418	-0.133	0.1133	0.0767	0.1466	0.0331	0.0598	0.0462	-0.1552	0.1074	0.0327	-0.0066	0.139	0.0446	0.1125	4.8187	4.1238	91.3223
25	2.1738	-0.656	-1.9091	1.1531	1.1068	3.838	0.0388	0.4209	-0.1386	0.0182	-0.0897	0.1816	0.2105	-0.6853	0.0577	0.2134	-0.0159	0.0075	0.3454	-0.0049	0.2407	-6.1479	4.4189	100.2374
26	1.3595	-0.57	-1.5125	0.7018	0.5097	3.2358	-0.0645	-0.0815	-0.057	0.1278	0.0264	0.0203	0.3359	0.1337	0.0446	0.1799	0.0313	-0.0146	0.1714	-0.0027	0.1089	8.4137	-1.5802	93.521
27	0.5658	1.2601	0.2375	4.3427	1.811	1.0026	-0.0405	-0.223	0.295	-0.0392	-0.1139	0.6662	0.0807	-0.2114	0.1766	0.1216	-0.0294	0.0003	0.2418	-0.0015	0.1838	4.4781	5.5175	74.7281
28	1.2457	0.0506	0.071	1.1839	0.1638	1.5176	-0.0345	-0.1734	0.0935	0.0362	0.0944	-0.1369	0.0196	0.1758	-0.0438	0.0888	0.011	0.0025	0.1508	-0.0505	0.1061	17.778	6.4205	73.2057
29	1.3442	-0.2706	-0.8233	1.9419	0.1737	3.3324	0.1553	-0.2454	0.3968	-0.0659	-0.0212	-0.1199	-0.5584	0.1168	-0.0902	0.215	-0.0128	0.0096	0.1729	-0.0813	0.26	17.3156	23.5091	71.8948
30	5.3712	-2.5134	-2.1254	2.4485	1.5843	4.2265	0.1967	-0.0328	0.6983	0.3025	0.1772	0.0862	-0.4577	-0.1212	-0.3498	0.2838	0.0276	0.1258	0.234	0.0217	0.2841	1.1143	15.553	102.4587
31	2.7953	1.7327	2.5909	2.1423	1.1621	2.5858	0.0604	-0.1364	-0.0125	0.0802	-0.2054	-0.0651	0.4389	-0.372	0.1426	0.1869	-0.0139	0.0413	0.4496	-0.0542	0.4993	-2.5361	9.4163	90.9595
32	0.7948	0.3564	-0.7015	1.0534	-0.2425	2.3524	-0.0014	0.6485	0.1213	-0.2168	0.0349	-0.1832	-0.0436	0.1683	-0.0294	0.1582	-0.0125	0.0318	0.4642	0.05	0.1754	58.4644	-2.4272	-12.0606
33	1.6576	0.0705	-0.9251	1.8101	-0.9293	1.1585	-0.116	0.4591	-0.0765	-0.268	0.158	-0.4222	0.1673	0.4863	-0.0367	0.2921	0.0181	0.0757	0.8489	-0.0043	0.3146	67.2918	-4.1855	-22.2233
34	1.56	-0.4709	0.2554	0.9021	-0.0676	1.4504	0.0134	0.4562	0.0155	-0.1432	-0.0659	0.0312	0.1203	0.0629	0.0299	0.1249	-0.021	0.0017	0.2201	0.0049	0.1161	50.2738	-5.4111	-2.1796
35	1.2881	-0.0035	0.1616	1.0192	-0.188	1.1729	-0.0658	0.4385	0.3872	-0.0275	-0.0163	0.0055	-0.2933	0.0581	-0.0924	0.158	-0.0391	-0.007	0.2307	0.1087	0.2097	49.4387	12.9045	0.4868
36	0.7842	0.4276	0.8627	0.9761	0.0205	2.3044	0.1147	0.7582	-0.017	-0.2829	-0.0285	0.1985	-0.068	-0.4498	-0.0376	0.211	0.0654	-0.0579	0.6972	-0.0241	0.1816	-12.1544	-37.2033	-43.4642
37	1.7361	0.4278	0.8713	2.1347	0.396	0.5368	-0.0695	0.2724	0.0969	-0.1296	0.1611	0.486	-0.1995	-0.852	-0.1033	0.3616	0.1738	-0.1092	1.2501	0.0458	0.3488	-19.9792	-35.3449	-51.0719
38	0.7469	0.4853	1.0737	0.8189	-0.126	2.9078	0.1157	0.8535	0.1186	-0.2682	-0.1034	0.2598	-0.5795	-0.4917	0.0219	0.3044	0.1308	-0.0302	0.6394	0.0274	0.2185	-8.8374	-30.1214	-44.0573
39	1.9315	-0.0438	-0.1018	3.0236	-0.8625	2.0715	0.0791	0.4663	-0.0755	-0.055	-0.0588	0.1552	0.0035	-0.2152	0.0092	0.128	0.012	0.0101	0.3166	-0.0881	0.1791	0.1579	-44.0303	-34.9325
40	2.6291	-1.2715	-1.4574	2.125	0.778	3.1234	0.0819	0.2741	0.1855	-0.08	-0.0195	-0.1132	-0.2595	-0.0294	-0.0701	0.1167	-0.0197	-0.0225	0.1341	0.023	0.0906	-0.6666	-32.5207	-24.4491
41	2.5064	-1.2686	-0.8054	1.8236	0.7891	2.0182	-0.0714	0.2764	-0.2553	0.0754	0.01	-0.0227	0.2224	0.0964	0.0584	0.1219	-0.0099	-0.0014	0.1484	-0.0288	0.1484	1.0387	-48.7044	-22.6484
42	0.799	0.5551	-0.8543	3.1523	3.167	6.1526	-0.0799	0.1936	-0.4598	-0.0228	-0.1416	0.2318	0.6511	-0.2469	0.1372	0.3655	0.0182	-0.0368	0.2242	-0.0544	0.3778	2.4666	-61.4811	-25.8969
43	1.4855	0.1824	0.8186	0.8672	0.1692	1.3784	-0.0738	0.5427	-0.403	-0.2697	0.07	0.2357	0.3902	-0.4917	-0.1322	0.2652	-0.0834	-0.0155	0.6383	-0.1631	0.3285	-10.1248	-51.4205	-40.9666
44	1.7473	-0.0104	0.7705	0.3598	0.2731	1.7	0.0895	0.2711	-0.1711	-0.0823	0.0228	0.0916	0.0964	0.0019	-0.0977	0.1204	-0.0002	-0.0278	0.1063	0.012	0.1361	32.5042	-39.7026	5.0788
45	2.9923	0.9796	0.5775	2.0072	1.1416	2.2801	0.0674	0.2177	-0.1142	-0.0415	0.0113	0.1562	0.1049	-0.072	-0.0956	0.1426	0.0151	-0.0324	0.197	0.0038	0.1734	26.1472	-38.4505	-1.43
46	1.3296	-0.5318	0.0696	0.4169	-0.1025	0.9515	0.0004	0.0254	-0.0096	0.0048	-0.0054	0.0334	-0.0805	-0.0047	-0.0097	0.1208	-0.0115	-0.0021	0.0961	0.0079	0.1426	39.3034	-33.4413	17.6136
47	0.9658	-0.3116	-0.2646	0.6378	-0.0439	1.0232	-0.0169	0.0218	-0.168	-0.0215	-0.0304	-0.0212	0.1147	0.2011	-0.0146	0.102	0.0085	-0.0028	0.124	0.0023	0.1469	49.0403	-46.8498	18.8966
48	9.3544	-2.9549	0.3631	8.3114	-9.9452	2	0.1915	0.0991	-0.1952	0.1087	0.0966	0.1682	-0.7394	-0.3669	-0.2784	0.3992	-0.1373	0.0094	0.3299	-0.069	0.5949	29.7024	-46.2993	6.4686

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 0 through 52 )	A	0 - 52
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 53 through 192 )	A	53 - 192
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 193 through 220 )	A	193 - 220
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 221 through 395 )	A	221 - 395
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 403 through 403 )	A	403
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 0 through 26 )	B	0 - 26
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 27 through 192 )	B	27 - 192
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 193 through 362 )	B	193 - 362
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 363 through 395 )	B	363 - 395
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 403 through 403 )	B	403
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 0 through 59 )	C	0 - 59
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 60 through 180 )	C	60 - 180
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 181 through 208 )	C	181 - 208
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 209 through 265 )	C	209 - 265
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 266 through 326 )	C	266 - 326
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 327 through 370 )	C	327 - 370
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 371 through 395 )	C	371 - 395
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 0 through 59 )	D	0 - 59
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 60 through 192 )	D	60 - 192
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 193 through 221 )	D	193 - 221
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 222 through 362 )	D	222 - 362
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 363 through 395 )	D	363 - 395
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 403 through 403 )	D	403
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 1 through 52 )	E	1 - 52
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 53 through 121 )	E	53 - 121
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 122 through 192 )	E	122 - 192
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 193 through 220 )	E	193 - 220
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 221 through 326 )	E	221 - 326
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 327 through 370 )	E	327 - 370
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 371 through 395 )	E	371 - 395
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 402 through 402 )	E	402
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 1 through 52 )	F	1 - 52
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 53 through 142 )	F	53 - 142
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 143 through 265 )	F	143 - 265
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 266 through 395 )	F	266 - 395
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 1 through 59 )	G	1 - 59
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 60 through 121 )	G	60 - 121
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 122 through 180 )	G	122 - 180
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 181 through 209 )	G	181 - 209
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 210 through 265 )	G	210 - 265
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 266 through 326 )	G	266 - 326
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 327 through 352 )	G	327 - 352
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 353 through 395 )	G	353 - 395
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 0 through 59 )	H	0 - 59
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 60 through 153 )	H	60 - 153
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 154 through 242 )	H	154 - 242
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 243 through 395 )	H	243 - 395
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 403 through 403 )	H	403

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