PDB-3rpf: Protein-protein complex of subunit 1 and 2 of Molybdopterin-conve...

ID or keywords:

Entry

Database: PDB / ID: 3rpf

Title

Protein-protein complex of subunit 1 and 2 of Molybdopterin-converting factor from Helicobacter pylori 26695

Components

Molybdopterin converting factor, subunit 1 (MoaD)
Molybdopterin synthase catalytic subunit

Keywords

TRANSFERASE / MCSG / PSI-Biology / Structural Genomics / Midwest Center for Structural Genomics

Function / homology

Function and homology information

molybdopterin synthase activity / molybdopterin synthase / Mo-molybdopterin cofactor biosynthetic process / cytosol
Similarity search - Function

Biological species

Helicobacter pylori (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 1.9 Å

Authors

Nocek, B. / Stein, A. / Marshall, N. / Jedrzejczak, R. / Babnigg, G. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: TO BE PUBLISHED
Title: Protein-protein complex of subunit 1 and 2 of Molybdopterin-converting factor from Helicobacter pylori 26695
Authors: Nocek, B. / Stein, A. / Marshall, N. / Jedrzejczak, R. / Babnigg, G. / Joachimiak, A.

History

Deposition	Apr 26, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 29, 2011	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Jan 11, 2012	Group: Structure summary
Revision 1.3	Nov 27, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / 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 / _struct_conn.pdbx_leaving_atom_flag / _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	3rpf.cif.gz	186 KB	Display	PDBx/mmCIF format
PDB format	pdb3rpf.ent.gz	151 KB	Display	PDB format
PDBx/mmJSON format	3rpf.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	3rpf_validation.pdf.gz	475.8 KB	Display	wwPDB validaton report
Full document	3rpf_full_validation.pdf.gz	481 KB	Display
Data in XML	3rpf_validation.xml.gz	21 KB	Display
Data in CIF	3rpf_validation.cif.gz	27.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/rp/3rpf ftp://data.pdbj.org/pub/pdb/validation_reports/rp/3rpf	HTTPS FTP

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Related structure data

Similar structure data	3tgo-1 3w1e-d 5mr2-d 4ypi-2 4n2q-1 3mtv-1 5gnu-d 1rv8-2 4ypi-3 1fma-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
Other databases	TargetTrack: MCSG-APC65965.0 TargetTrack: MCSG-APC7196 TargetTrack: MCSG-CPX500014 TargetDB: APC65965.0 TargetDB: apc7196

Similar structure data

Other databases

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#117 - Sep 2009 Xanthine Oxidoreductase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (1) #82 - Oct 2006 Cytochrome p450 similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

Deposited unit

A: Molybdopterin synthase catalytic subunit

B: Molybdopterin synthase catalytic subunit

C: Molybdopterin converting factor, subunit 1 (MoaD)

D: Molybdopterin converting factor, subunit 1 (MoaD)

hetero molecules

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

1

A: Molybdopterin synthase catalytic subunit

D: Molybdopterin converting factor, subunit 1 (MoaD)

hetero molecules

A: Molybdopterin synthase catalytic subunit

D: Molybdopterin converting factor, subunit 1 (MoaD)

hetero molecules

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

2

A: Molybdopterin synthase catalytic subunit

D: Molybdopterin converting factor, subunit 1 (MoaD)

hetero molecules

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

3

B: Molybdopterin synthase catalytic subunit

C: Molybdopterin converting factor, subunit 1 (MoaD)

hetero molecules

B: Molybdopterin synthase catalytic subunit

C: Molybdopterin converting factor, subunit 1 (MoaD)

hetero molecules

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

4

B: Molybdopterin synthase catalytic subunit

C: Molybdopterin converting factor, subunit 1 (MoaD)

hetero molecules

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

Unit cell

Length a, b, c (Å)	88.187, 127.582, 187.945
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	22
Space group name H-M	F222

Components on special symmetry positions

ID	Model	Components
1	1	D-101- HOH

#1: Protein	Molybdopterin synthase catalytic subunit / MPT synthase subunit 2 / Molybdenum cofactor biosynthesis protein E / Molybdopterin-converting ...MPT synthase subunit 2 / Molybdenum cofactor biosynthesis protein E / Molybdopterin-converting factor large subunit / Molybdopterin-converting factor subunit 2 Mass: 16988.396 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Helicobacter pylori (bacteria) / Strain: 26695 / Gene: moaE, HP_0800 / Production host: Escherichia coli (E. coli) / References: UniProt: P56422, Transferases
#2: Protein	Molybdopterin converting factor, subunit 1 (MoaD) Mass: 8383.478 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Helicobacter pylori (bacteria) / Strain: 26695 / Gene: HP_0801 / Production host: Escherichia coli (E. coli) / References: UniProt: O25482
#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO₄
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 120 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.6 Å³/Da / Density % sol: 52.77 %
Crystal grow	Temperature: 277 K / pH: 8.5 Details: 0.2 M Ammonium sulfate 25% Peg 3350, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9794
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 20, 2010 / Details: MIRRORS
Radiation	Monochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9794 Å / Relative weight: 1
Reflection	Resolution: 1.9→28 Å / Num. obs: 41239 / % possible obs: 99.1 % / Observed criterion σ(I): 0 / Redundancy: 3.7 % / R_merge(I) obs: 0.082 / Net I/σ(I): 25
Reflection shell	Resolution: 1.9→1.97 Å / % possible all: 99.8

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
ARP/wARP		model building
PHENIX		model building
PHENIX	(phenix.refine: 1.7_650)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

SAD / Resolution: 1.9→28 Å / SU ML: 0.26 / σ(F): 2 / Phase error: 27.92 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.242	1910	5.04 %
R_work	0.202	-	-
obs	0.204	37921	91.1 %
all	-	39831	-

Solvent computation

Shrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 58.27 Å² / k_sol: 0.37 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	18.0801 Å²	-0 Å²	-0 Å²
2-	-	-1.8688 Å²	0 Å²
3-	-	-	-16.2113 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→28 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3281	0	26	120	3427

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	3404
X-RAY DIFFRACTION	f_angle_d	0.985	4603
X-RAY DIFFRACTION	f_dihedral_angle_d	15.177	1200
X-RAY DIFFRACTION	f_chiral_restr	0.069	518
X-RAY DIFFRACTION	f_plane_restr	0.004	581

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 (%)
1.9023-1.9498	0.3464	128	0.3099	2101	X-RAY DIFFRACTION	76
1.9498-2.0025	0.3787	103	0.2792	2266	X-RAY DIFFRACTION	80
2.0025-2.0614	0.283	120	0.2622	2319	X-RAY DIFFRACTION	83
2.0614-2.128	0.2945	144	0.2344	2418	X-RAY DIFFRACTION	87
2.128-2.204	0.2844	122	0.2089	2544	X-RAY DIFFRACTION	90
2.204-2.2922	0.2739	123	0.209	2539	X-RAY DIFFRACTION	90
2.2922-2.3965	0.2896	138	0.2079	2580	X-RAY DIFFRACTION	92
2.3965-2.5228	0.2846	143	0.2216	2644	X-RAY DIFFRACTION	94
2.5228-2.6808	0.2936	132	0.2205	2708	X-RAY DIFFRACTION	96
2.6808-2.8876	0.2716	148	0.2126	2756	X-RAY DIFFRACTION	98
2.8876-3.178	0.2333	143	0.2036	2780	X-RAY DIFFRACTION	98
3.178-3.6373	0.214	147	0.1965	2803	X-RAY DIFFRACTION	99
3.6373-4.5803	0.2037	166	0.1615	2821	X-RAY DIFFRACTION	99
4.5803-31.3284	0.2031	153	0.1891	2732	X-RAY DIFFRACTION	93

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	1.3534	-0.4222	0.0521	0.8975	-0.1983	0.9331	-0.1139	0.0089	0.2507	-0.089	0.0459	0.2451	-0.041	-0.2426	-0.1466	0.0407	0.1864	-0.4001	0.152	0.0682	0.1897	11.1731	-4.0563	78.2405
2	0.5508	-0.1619	-0.3462	2.431	-1.3397	3.693	-0.0687	0.0039	0.0713	-0.161	0.1767	0.8998	-0.0527	-0.8795	-0.1451	0.1809	0.0263	-0.0726	0.4731	0.0168	0.6027	6.1646	-2.4088	88.438
3	1.3061	1.5372	-1.7832	2.4659	-1.0544	4.1103	0.179	0.1028	0.1074	0.0236	0.0509	0.4242	0.1448	-0.5137	0.0621	0.1476	-0.0071	0.0161	0.2586	0.0224	0.3668	12.7306	-11.3394	95.4225
4	1.7819	-0.2182	-0.1	2.0693	-0.9037	1.1533	0.0372	-0.1451	0.2442	-0.196	-0.0078	0.1919	-0.1165	0.0619	-0.064	0.1572	0.0173	-0.0238	0.17	0.0002	0.2762	16.8722	8.7104	85.6623
5	0.9806	-0.1186	0.2817	1.8788	-0.5516	1.8248	0.0316	0.2832	0.0595	-0.5972	-0.1801	0.1597	0.1754	0.0596	0.06	0.3862	0.102	-0.0867	0.244	0.0211	0.27	18.4201	1.892	73.593
6	0.6614	-0.8693	0.415	3.5641	-0.6732	4.2295	0.1595	0.1299	-0.1868	-0.5141	-0.1209	-0.0565	0.3548	-0.2008	-0.0549	0.3527	0.133	-0.062	0.2764	-0.0088	0.3536	24.2383	-13.2241	82.0791
7	0.1371	0.016	0.137	0.1886	-0.4124	1.7339	0.1015	0.0843	-0.1537	-0.1047	0.0044	0.2787	0.3591	0.2281	0.042	0.3544	0.2397	0.0046	0.3538	0.0549	0.2586	26.4307	-16.1235	88.9709
8	0.2436	-0.0368	0.2953	0.3008	-0.4708	0.9082	-0.0199	-0.0514	0.0895	-0.2442	-0.1749	0.0687	0.1763	-0.0104	-0.1687	0.1465	0.0459	-0.0786	0.207	-0.002	0.2929	14.8935	-0.64	83.1492
9	1.8243	-0.1078	0.0876	1.4453	-0.5603	1.4751	0.0721	-0.079	-0.1278	0.0516	-0.0943	-0.1969	0.2596	0.2804	0.0925	0.2042	0.0791	-0.0712	0.2509	0.0242	0.3435	26.1211	-9.5786	98.1946
10	1.6212	0.331	0.6872	0.8595	-0.3418	3.0578	-0.2965	0.0548	0.195	-0.3314	-0.0577	-0.1435	-0.4082	0.1907	0.1787	0.281	0.02	-0.014	0.2167	-0.0163	0.2396	22.2205	4.3316	76.8406
11	5.1799	-0.4204	3.3052	0.2479	-1.1853	5.9955	-0.0674	-0.2656	0.5815	-0.1141	-0.1466	-0.0255	-0.724	0.1172	0.1218	0.5617	0.0049	-0.0722	0.2539	-0.0579	0.3374	25.8666	11.3192	71.8465
12	3.327	-1.6567	-3.9863	2.3439	0.8442	6.4991	-0.0303	-0.3439	0.0265	-0.2572	-0.0064	-0.5537	-0.0201	0.2626	0.0216	0.4502	0.2137	0.0812	0.6015	-0.0194	0.3438	35.3752	-0.1509	66.1585
13	0.6371	-1.0495	-0.1874	2.1073	1.1542	3.5002	0.1609	0.1631	-0.0547	-0.2593	-0.1342	0.024	-0.4766	-0.489	-0.0712	0.3295	0.0743	-0.0161	0.3285	0.0811	0.3157	-3.8949	43.7289	78.3294
14	2.0468	0.027	-1.0168	0.1893	-0.2983	1.7674	0.1374	-0.0447	0.6212	0.0446	0.0771	0.0518	-0.4882	-0.0337	-0.1397	0.4384	0.1055	0.0468	0.2217	-0.0112	0.3302	-4.4546	47.0555	90.6176
15	0.9037	-0.1638	-0.9547	0.2117	0.0567	1.3616	-0.073	0.1358	-0.1777	0	-0.0301	0.0845	-0.358	-0.281	-0.0109	0.1345	0.0615	-0.0017	0.2303	0.0167	0.261	-4.4583	39.0784	92.4962
16	2.7954	-1.9003	-1.5082	2.3017	-0.5599	3.7335	-0.0012	-0.7088	0.17	-0.0321	0.2771	0.4383	0.0746	0.3381	-0.2771	0.3274	-0.0111	0.0875	0.3624	-0.0195	0.395	19.9339	39.6656	77.5351
17	1.2504	-0.6223	1.1939	1.0328	-0.0069	2.5137	0.22	0.0418	0.1633	-0.2042	-0.0147	0.1458	-0.0465	-0.3347	-0.065	0.2897	-0.0107	-0.0493	0.3221	0.012	0.2532	-1.439	36.2148	71.4968
18	1.1232	0.5764	-0.2638	0.9482	-0.2848	3.3929	0.0421	0.1588	0.1887	0.0246	0.1912	0.3491	0.0772	-0.802	0.1027	0.2461	-0.1089	-0.0531	0.4387	-0.0053	0.3403	-12.8459	29.8296	82.6567
19	0.706	-0.0265	0.3621	0.9666	0.6145	1.2927	-0.0097	0.0077	0.004	-0.3208	0.0039	0.0522	-0.259	-0.1815	-0.0127	0.2015	0.0106	-0.0247	0.1369	0.0064	0.1923	-0.6177	39.4792	82.9054
20	2.0544	-1.6105	1.2175	1.8046	0.5733	5.1895	0.1005	-0.1139	-0.3377	-0.1081	-0.1566	-0.0849	-0.1377	-0.2195	0.0714	0.165	-0.0282	-0.051	0.2175	0.0311	0.2822	-10.1061	30.6815	97.4163
21	0.5274	0.143	-0.8161	0.6211	-0.7303	1.6839	-0.0117	-0.0537	-0.0397	-0.1664	-0.0816	0.0637	0.3605	0.0728	-0.097	0.2688	0.0195	-0.0364	0.1999	-0.027	0.2799	-1.3823	28.0822	82.6224
22	0.5956	0.9974	-0.2107	1.8533	0.3163	2.0034	0.3329	-0.0075	-0.116	-0.2986	-0.0227	-0.3388	-0.0249	0.0748	-0.1243	0.3514	0.0003	-0.0111	0.2567	-0.0143	0.2966	13.034	37.345	69.0115
23	2.9242	1.213	-0.1771	1.4882	-1.3408	2.3278	-0.3027	0.0397	0.019	-0.2457	-0.2105	0.0795	0.4255	0.0669	0.1166	0.4634	0.1208	-0.078	0.2972	0.0122	0.2843	8.6287	25.831	72.8794
24	6.5555	2.8462	-4.138	3.403	-4.6727	6.4407	-0.1701	0.2332	-0.2288	-0.3889	-0.0133	-0.0173	-0.2381	0.0654	0.1626	0.8254	-0.1862	0.0736	0.3619	-0.1087	0.3851	0.1612	18.1685	63.4683
25	0.9613	0.4494	-0.7238	2.0546	-0.7352	0.6272	-0.4107	1.0063	-0.012	-0.2921	0.3511	0.1722	0.3962	-0.4744	0.0496	0.3864	-0.0945	0.0039	0.5643	-0.0142	0.243	-4.6119	29.9334	56.2404
26	1.2295	-0.5221	-1.1573	1.8999	-0.6184	1.8897	-0.254	0.4736	0.2189	-0.2401	-0.0013	0.0724	-0.0626	-0.3603	0.0727	0.4392	0.0381	0.0073	0.5131	0.0771	0.2691	1.28	33.1162	53.5094
27	1.2879	0.8645	2.4257	5.7512	-1.5098	6.4621	-0.1571	0.501	-0.2107	0.0212	0.3094	0.098	0.6724	-0.4474	-0.2231	0.4409	-0.2557	-0.0556	0.8395	0.0305	0.3717	-8.9245	24.5272	49.2086
28	1.8175	-0.1652	-0.8683	2.4978	-0.8525	3.775	0.12	0.0678	-0.2824	-0.157	0.1243	0.0644	0.9587	-0.0002	-0.1285	1.1391	-0.0576	-0.0661	0.6822	-0.1878	0.432	-4.1387	17.2698	52.7586
29	1.0734	-1.8757	-2.1462	4.3232	4.793	5.3314	0.0695	0.098	0.0962	0.5142	0.3253	-0.2146	0.2616	-0.1329	-0.1438	0.8107	0.0306	-0.051	0.6301	-0.1302	0.3769	2.7847	21.4944	50.4948
30	1.7439	0.4539	0.5141	1.0648	0.0707	0.1569	0.1838	0.6351	-0.0654	-0.1116	0.037	-0.3925	0.2746	0.3113	-0.2139	0.6243	0.1148	0.0105	0.5518	-0.0785	0.3177	7.1871	24.1899	59.1588
31	3.4094	0.2536	0.4039	0.1799	0.731	7.3481	0.3343	-0.1193	-0.2083	0.37	-0.0946	0.0291	1.0656	-0.5142	-0.1214	0.5291	-0.1786	0.0243	0.5204	0.0262	0.2217	-8.4745	23.9224	64.8728
32	2.8043	-0.3681	2.2603	0.9867	-1.0761	2.6694	0.2976	0.753	-0.2748	-0.5393	0.0809	0.0398	0.8313	0.2644	-0.2964	0.723	-0.2513	-0.0767	1.0771	-0.1971	0.6694	-13.0691	19.591	56.4556
33	1.5866	-0.5607	-1.2531	1.2615	-0.5365	1.8922	-0.1054	0.1824	0.1014	-0.0767	0.0257	-0.0844	0.3313	-0.4444	0.1332	0.3809	0.0107	-0.0198	0.3867	-0.0508	0.2364	-1.7688	28.5639	65.1876
34	0.3351	-0.2006	-0.481	2.4095	1.6808	2.313	0.011	0.0888	-0.0863	-0.4626	-0.1977	-0.1138	0.3364	0.1911	0.0066	1.2596	0.1735	-0.1131	0.2983	0.0519	-0.1821	23.4808	-3.5817	58.1393
35	1.7406	-0.162	-2.2189	0.0579	-0.0923	4.9178	-0.0081	0.0581	-0.0499	-0.2537	-0.2607	0.2172	0.4764	-0.0752	0.1581	1.0142	-0.0315	-0.0177	0.3818	-0.0035	0.3378	21.7221	4.2318	57.3973
36	0.2815	-0.3968	-0.0762	1.5996	1.5386	1.9679	-0.1049	-0.0033	0.0248	-0.5529	0.0198	0.0213	-0.1315	0.0307	0.1339	1.3095	-0.013	0.0288	0.326	-0.0692	0.3908	26.0839	-5.4317	50.6067
37	0.0677	-0.1571	0.1208	0.3539	-0.2751	0.2159	0.0821	0.0996	0.1545	-0.5191	0.0522	-0.2186	-0.1921	0.2742	-0.0351	1.3028	-0.0091	0.4511	0.8658	0.0084	0.2788	33.212	1.4115	51.3605
38	0.5231	-1.8366	0.6988	6.4983	-2.2987	1.4068	-0.3616	-0.0305	-0.1923	-0.2079	-0.3614	-0.205	0.9702	0.6031	0.5809	1.093	-0.2746	0.1618	0.651	0.092	0.4766	30.7668	7.3981	58.5229
39	1.0332	-0.0069	0.0854	1.1317	0.6002	2.9504	0.2754	-0.0648	-0.0595	-0.0041	0.1078	-0.0572	0.8592	0.5367	0.4875	0.9105	0.3341	0.2359	0.4964	0.0478	0.2133	30.18	-5.7107	64.4577
40	2.1884	1.7775	2.0841	6.2381	0.9683	2.3879	0.0131	-0.2332	-0.1962	-0.7728	-0.4571	0.0202	0.2861	-0.163	0.1775	1.2175	0.3626	0.3559	0.7648	-0.0141	0.556	32.8751	-13.0462	57.5523
41	0.582	-0.0946	0.4238	1.7297	-0.1887	1.6606	0.0653	0.0107	-0.1866	-0.2143	0.131	-0.0782	0.8063	0.5971	-0.0031	1.1036	0.1425	0.1446	0.5247	-0.0118	0.1395	26.9204	-8.1545	58.378
42	1.0013	-0.6891	0.8809	2.5599	2.3949	5.1248	-0.0649	-0.0596	0.0639	-0.3423	-0.3681	0.3782	-0.1387	0.2944	0.3086	0.5437	-0.1012	0.0807	0.3253	-0.0161	0.3152	25.8325	3.5725	71.4867

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 0:9)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 10:16)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 17:30)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 31:40)
5	X-RAY DIFFRACTION	5	(CHAIN A AND RESID 41:59)
6	X-RAY DIFFRACTION	6	(CHAIN A AND RESID 60:64)
7	X-RAY DIFFRACTION	7	(CHAIN A AND RESID 65:70)
8	X-RAY DIFFRACTION	8	(CHAIN A AND RESID 71:95)
9	X-RAY DIFFRACTION	9	(CHAIN A AND RESID 96:103)
10	X-RAY DIFFRACTION	10	(CHAIN A AND RESID 104:128)
11	X-RAY DIFFRACTION	11	(CHAIN A AND RESID 129:136)
12	X-RAY DIFFRACTION	12	(CHAIN A AND RESID 137:144)
13	X-RAY DIFFRACTION	13	(CHAIN B AND RESID 0:9)
14	X-RAY DIFFRACTION	14	(CHAIN B AND RESID 10:20)
15	X-RAY DIFFRACTION	15	(CHAIN B AND RESID 21:38)
16	X-RAY DIFFRACTION	16	(CHAIN B AND RESID 39:44)
17	X-RAY DIFFRACTION	17	(CHAIN B AND RESID 45:57)
18	X-RAY DIFFRACTION	18	(CHAIN B AND RESID 58:68)
19	X-RAY DIFFRACTION	19	(CHAIN B AND RESID 69:93)
20	X-RAY DIFFRACTION	20	(CHAIN B AND RESID 94:102)
21	X-RAY DIFFRACTION	21	(CHAIN B AND RESID 103:118)
22	X-RAY DIFFRACTION	22	(CHAIN B AND RESID 119:132)
23	X-RAY DIFFRACTION	23	(CHAIN B AND RESID 133:138)
24	X-RAY DIFFRACTION	24	(CHAIN B AND RESID 139:145)
25	X-RAY DIFFRACTION	25	(CHAIN C AND RESID 1:11)
26	X-RAY DIFFRACTION	26	(CHAIN C AND RESID 12:16)
27	X-RAY DIFFRACTION	27	(CHAIN C AND RESID 17:22)
28	X-RAY DIFFRACTION	28	(CHAIN C AND RESID 23:28)
29	X-RAY DIFFRACTION	29	(CHAIN C AND RESID 29:33)
30	X-RAY DIFFRACTION	30	(CHAIN C AND RESID 34:43)
31	X-RAY DIFFRACTION	31	(CHAIN C AND RESID 44:54)
32	X-RAY DIFFRACTION	32	(CHAIN C AND RESID 55:61)
33	X-RAY DIFFRACTION	33	(CHAIN C AND RESID 62:74)
34	X-RAY DIFFRACTION	34	(CHAIN D AND RESID 3:9)
35	X-RAY DIFFRACTION	35	(CHAIN D AND RESID 10:15)
36	X-RAY DIFFRACTION	36	(CHAIN D AND RESID 16:24)
37	X-RAY DIFFRACTION	37	(CHAIN D AND RESID 25:35)
38	X-RAY DIFFRACTION	38	(CHAIN D AND RESID 36:40)
39	X-RAY DIFFRACTION	39	(CHAIN D AND RESID 41:51)
40	X-RAY DIFFRACTION	40	(CHAIN D AND RESID 52:61)
41	X-RAY DIFFRACTION	41	(CHAIN D AND RESID 62:67)
42	X-RAY DIFFRACTION	42	(CHAIN D AND RESID 68:74)

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