PDB-4twg: The structure of the Molybdopterin biosynthesis Mog protein from ...

ID or keywords:

Entry

Database: PDB / ID: 4twg

Title

The structure of the Molybdopterin biosynthesis Mog protein from Mycobacterium ulcerans

Components

Molybdopterin biosynthesis Mog protein

Keywords

BIOSYNTHETIC PROTEIN / Molybdopterin biosynthesis / SSGCID / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function and homology information

MoaB/Mog-like domain / Molybdenum Cofactor Biosythetic Enzyme; Chain A / MoaB/Mog domain / MoaB/Mog-like domain superfamily / Probable molybdopterin binding domain / Probable molybdopterin binding domain / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology

Biological species

Mycobacterium ulcerans (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.85 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: To Be Published
Title: The structure of the Molybdopterin biosynthesis Mog protein from Mycobacterium ulcerans
Authors: Clifton, M.C. / Dranow, D.M. / Lorimer, D. / Edwards, T.E. / Seattle Structural Genomics Center for Infectious Disease / SSGCID

History

Deposition	Jun 30, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 12, 2014	Provider: repository / Type: Initial release
Revision 1.1	Jun 15, 2016	Group: Database references / Derived calculations
Revision 1.2	Jul 6, 2016	Group: Structure summary
Revision 1.3	Nov 22, 2017	Group: Derived calculations / Refinement description / Category: pdbx_struct_oper_list / software / Item: _pdbx_struct_oper_list.symmetry_operation
Revision 1.4	Sep 27, 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	4twg.cif.gz	345.6 KB	Display	PDBx/mmCIF format
PDB format	pdb4twg.ent.gz	283.2 KB	Display	PDB format
PDBx/mmJSON format	4twg.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	4twg_validation.pdf.gz	487.8 KB	Display	wwPDB validaton report
Full document	4twg_full_validation.pdf.gz	490.4 KB	Display
Data in XML	4twg_validation.xml.gz	36 KB	Display
Data in CIF	4twg_validation.cif.gz	51.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/tw/4twg ftp://data.pdbj.org/pub/pdb/validation_reports/tw/4twg	HTTPS FTP

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Related structure data

Related structure data	2g4rS S: Starting model for refinement
Similar structure data	3rfq-d 2jjq-d 3rbx-2 3uy5-d 3tcr-1 1w5t-3 6vus-d 2vs1-d 1eav-3 1q1r-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) Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: SSGCID-MyulA.00778.b

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Molybdopterin biosynthesis Mog protein

B: Molybdopterin biosynthesis Mog protein

C: Molybdopterin biosynthesis Mog protein

D: Molybdopterin biosynthesis Mog protein

E: Molybdopterin biosynthesis Mog protein

F: Molybdopterin biosynthesis Mog protein

hetero molecules

99.8 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Molybdopterin biosynthesis Mog protein

C: Molybdopterin biosynthesis Mog protein

D: Molybdopterin biosynthesis Mog protein

hetero molecules

defined by author&software
49.9 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Molybdopterin biosynthesis Mog protein

E: Molybdopterin biosynthesis Mog protein

F: Molybdopterin biosynthesis Mog protein

hetero molecules

defined by author&software
49.9 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	52.790, 52.890, 84.220
Angle α, β, γ (deg.)	94.920, 101.050, 83.350
Int Tables number	1
Space group name H-M	P1

#1: Protein	Molybdopterin biosynthesis Mog protein Mass: 16571.621 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium ulcerans (bacteria) / Strain: Agy99 / Gene: mog, MUL_0285 / Production host: Escherichia coli (E. coli) / References: UniProt: A0PL01
#2: Chemical	ChemComp-CIT / CITRIC ACID Mass: 192.124 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₈O₇
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 411 / 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: 2.3 Å³/Da / Density % sol: 46.54 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 70.49 mg/ml MyulA.00778.A1.PS00783, 200mM NH4 Citrate, 20% PEF 3350, 20% ethylene glycol as cryoprotectant

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-G / Wavelength: 0.9786 Å

Detector

Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Aug 14, 2013

Radiation

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

Radiation wavelength

Wavelength: 0.9786 Å / Relative weight: 1

Reflection

Resolution: 1.85→50 Å / Num. obs: 73949 / % possible obs: 97.7 % / Observed criterion σ(I): -3 / B_iso Wilson estimate: 22.51 Å² / R_merge F obs: 0.999 / R_merge(I) obs: 0.057 / R_rim(I) all: 0.066 / Χ²: 0.97 / Net I/σ(I): 16.08 / Num. measured all: 291440

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Highest resolution (Å)	R_merge F obs	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	R_rim(I) all	% possible all
1.85-1.9		0.795	0.51	2.72	21641	5645	5431	0.589	96.2
1.9-1.95		0.855	0.403	3.45	20985	5457	5273	0.466	96.6
1.95-2.01		0.911	0.312	4.45	20381	5283	5111	0.361	96.7
2.01-2.07		0.943	0.232	5.95	19840	5150	4984	0.268	96.8
2.07-2.14		0.961	0.195	6.99	19416	5030	4877	0.226	97
2.14-2.21		0.979	0.138	9.54	18742	4837	4710	0.16	97.4
2.21-2.29		0.982	0.126	10.54	18113	4668	4559	0.145	97.7
2.29-2.39		0.987	0.107	12.02	17361	4478	4371	0.124	97.6
2.39-2.49		0.991	0.088	14.22	16598	4275	4183	0.102	97.8
2.49-2.62		0.993	0.075	16.76	15987	4127	4042	0.086	97.9
2.62-2.76		0.995	0.065	18.86	15128	3903	3831	0.075	98.2
2.76-2.93		0.996	0.055	22.37	14503	3743	3682	0.063	98.4
2.93-3.13		0.996	0.049	24.55	13297	3445	3394	0.056	98.5
3.13-3.38		0.997	0.041	29.41	12284	3200	3162	0.048	98.8
3.38-3.7		0.998	0.033	34.84	11454	3000	2972	0.038	99.1
3.7-4.14		0.998	0.03	36.87	10268	2719	2684	0.035	98.7
4.14-4.78		0.999	0.027	39.52	9022	2364	2345	0.032	99.2
4.78-5.85		0.998	0.029	38.07	7605	2003	1991	0.034	99.4
5.85-8.27		0.998	0.029	39.48	5761	1536	1520	0.034	99
	8.27	0.999	0.025	42.44	3054	848	827	0.029	97.5

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

Model details: Phaser MODE: MR_AUTO

	Highest resolution	Lowest resolution
Rotation	1.85 Å	42.99 Å
Translation	1.85 Å	42.99 Å

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Processing

Software

Name	Version	Classification
PHENIX	(phenix.refine: dev_1702)	refinement
XSCALE		data scaling
XDS	2.5.2	data scaling
PDB_EXTRACT	3.14	data extraction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2G4R

2g4r

Resolution: 1.85→42.992 Å / SU ML: 0.21 / Cross valid method: FREE R-VALUE / σ(F): 1.99 / Phase error: 21.65 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2108	3710	5.02 %
R_work	0.1739	70233	-
obs	0.1759	73943	97.71 %

Solvent computation

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

Displacement parameters

B_iso max: 110.76 Å² / B_iso mean: 29.1421 Å² / B_iso min: 10.46 Å²

Refinement step

Cycle: final / Resolution: 1.85→42.992 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6399	0	25	411	6835
B_iso mean	-	-	40.68	35.88	-
Num. residues	-	-	-	-	921

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	6580
X-RAY DIFFRACTION	f_angle_d	1.069	9042
X-RAY DIFFRACTION	f_chiral_restr	0.044	1137
X-RAY DIFFRACTION	f_plane_restr	0.006	1208
X-RAY DIFFRACTION	f_dihedral_angle_d	12.155	2305

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 27

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.85-1.8734	0.3179	125	0.247	2627	2752	96
1.8734-1.898	0.3014	125	0.237	2554	2679	96
1.898-1.924	0.2436	148	0.2098	2524	2672	96
1.924-1.9515	0.2462	140	0.2012	2608	2748	97
1.9515-1.9806	0.2467	116	0.1871	2531	2647	97
1.9806-2.0116	0.234	156	0.1899	2590	2746	97
2.0116-2.0446	0.2613	139	0.1751	2559	2698	97
2.0446-2.0798	0.2327	109	0.1769	2599	2708	97
2.0798-2.1176	0.2204	115	0.1787	2659	2774	97
2.1176-2.1584	0.215	129	0.1755	2558	2687	97
2.1584-2.2024	0.1995	144	0.1686	2640	2784	98
2.2024-2.2503	0.217	131	0.1708	2525	2656	97
2.2503-2.3027	0.2352	127	0.1739	2654	2781	98
2.3027-2.3602	0.2373	129	0.1789	2546	2675	98
2.3602-2.4241	0.2587	117	0.1824	2663	2780	98
2.4241-2.4954	0.2098	133	0.1667	2603	2736	98
2.4954-2.5759	0.2259	161	0.1659	2581	2742	98
2.5759-2.668	0.201	154	0.1797	2585	2739	98
2.668-2.7748	0.2135	144	0.1786	2637	2781	98
2.7748-2.901	0.2358	139	0.1776	2609	2748	98
2.901-3.0539	0.2223	145	0.192	2624	2769	99
3.0539-3.2452	0.2288	147	0.1862	2607	2754	99
3.2452-3.4957	0.1903	149	0.1748	2646	2795	99
3.4957-3.8473	0.1924	153	0.1554	2614	2767	99
3.8473-4.4035	0.1762	147	0.1573	2646	2793	99
4.4035-5.5461	0.2002	147	0.1573	2601	2748	99
5.5461-43.0032	0.1753	141	0.1673	2643	2784	99

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	3.0132	1.2452	-1.8405	7.1881	-1.6863	3.3868	0.2087	0.0388	-0.3298	-0.2403	-0.2182	0.3857	-0.079	-0.4184	0.0226	0.2463	0.0202	-0.0208	0.2477	0.0062	0.1382	8.4304	-0.5199	7.3277
2	3.1884	3.1439	2.4222	5.0614	0.417	5.073	0.1511	0.0896	0.6856	0.4771	-0.0783	0.335	-0.6281	-0.3803	-0.0638	0.3206	0.0486	0.0513	0.1983	0.0498	0.2378	10.6363	9.4112	14.122
3	2.8394	1.0336	0.2967	5.2289	1.4142	3.5955	-0.0136	0.5831	0.3742	-0.4814	-0.0867	-0.1704	-0.1804	0.4581	0.1446	0.3243	-0.0013	-0.0504	0.2841	0.0877	0.2264	13.8643	2.3634	6.1808
4	3.5993	1.2896	-0.2299	3.5778	-0.8536	1.6383	-0.3462	1.0769	-0.2214	-1.6629	0.0434	-0.0297	0.5629	0.4077	-0.1098	0.4704	0.1599	0.0801	0.4571	0.0092	0.0672	19.7098	-6.3829	3.425
5	2.0129	-0.1042	0.3195	2.5117	-0.61	2.5637	0.0218	0.3235	0.0497	-0.282	-0.0418	-0.1364	0.1671	0.2878	0.0352	0.1813	0.0228	0.0177	0.1906	0.0143	0.099	18.9547	-7.3247	12.9871
6	4.014	0.3582	-5.3018	4.3969	-0.4077	7.1277	0.0308	-0.2398	-0.2389	-0.0201	-0.3311	0.3042	0.042	0.1573	0.2656	0.198	-0.0105	-0.0461	0.1794	-0.0076	0.1926	17.9062	-3.9303	26.9593
7	3.8901	0.9131	-1.6547	3.2193	-1.2776	3.5032	0.0452	0.0277	-0.0728	0.0858	-0.1605	0.1134	-0.1332	0.1252	0.1079	0.1405	0.0118	0.0009	0.1244	-0.0103	0.1222	15.4356	-5.2226	20.6471
8	2.0272	1.7988	0.3534	4.3729	1.0864	6.2183	-0.1571	-0.3338	0.3977	0.4554	-0.0722	0.1052	-0.3832	-0.2998	0.2572	0.2764	0.0139	-0.0386	0.167	-0.0093	0.1573	12.2057	4.4715	22.6609
9	7.0776	-1.046	-4.8839	5.0783	1.1359	6.6685	0.2541	-0.5346	0.9858	0.1124	0.0773	-0.9533	-0.5786	1.0102	0.0228	0.3149	-0.148	-0.0556	0.3332	0.121	0.3717	28.3209	7.5563	18.7552
10	7.7181	1.6329	-0.7484	3.8975	-1.2343	4.5787	-0.2338	0.0788	0.3197	-0.1026	0.2332	-0.0839	-0.4738	-0.1661	-0.0192	0.2099	0.0269	0.0132	0.1671	-0.0507	0.1744	-1.3811	28.8232	8.6408
11	4.4407	4.4955	1.8146	4.5092	1.1175	6.5121	-0.0071	-0.1592	0.7324	0.4833	0.1342	0.6078	-0.6971	-1.3759	0.0854	0.2288	0.1225	-0.0125	0.3718	-0.0305	0.341	-12.0987	26.6897	2.6493
12	4.1321	1.8711	1.9851	2.4787	0.4896	1.5879	-0.2668	-0.15	-0.1066	0.345	0.164	0.4392	-0.2785	-0.5393	0.0146	0.2177	0.009	0.0704	0.4592	-0.0655	0.2929	-4.7189	24.2548	11.0156
13	3.7378	4.9238	-2.0865	7.3776	-1.4726	3.1873	0.5494	-1.7469	0.024	0.8169	-0.5931	-0.0329	-0.0302	0.0594	-0.042	0.2997	0.0021	-0.0084	0.4407	0.0184	0.1691	2.7396	17.5388	14.2752
14	7.174	1.3598	-2.0602	3.1209	-0.2225	4.2898	0.0814	-0.517	0.2703	0.13	-0.0676	0.1069	-0.0825	0.1583	-0.0528	0.1513	0.0264	-0.0207	0.1327	-0.0136	0.1132	2.7213	20.9712	5.1578
15	3.9964	0.6882	0.5552	4.0001	1.2438	3.9326	-0.0107	-0.3046	-0.3179	0.3376	-0.0362	0.0528	0.3671	0.2349	0.0363	0.1272	0.026	0.0119	0.1324	0.0464	0.1299	5.1695	12.608	4.1656
16	6.3196	-3.3853	2.1604	6.5888	-6.2184	7.1219	-0.2305	-0.2298	0.4694	-0.3532	-0.0122	-0.9063	0.0688	-0.1843	0.2656	0.1589	0.0273	-0.0177	0.1698	-0.0792	0.2425	0.4503	18.1462	-9.1907
17	3.5698	1.1521	-1.4363	5.3434	-3.1116	5.5949	0.1057	0.2112	0.4139	0.0512	0.1137	0.3158	-0.1817	-0.036	-0.0657	0.1321	0.0364	-0.0156	0.1302	-0.0153	0.1855	3.3772	20.3773	-5.217
18	3.4091	-0.5175	0.9602	4.8026	-0.5775	4.1628	-0.0872	0.1848	0.139	-0.186	-0.167	0.1152	-0.4897	-0.2756	0.1233	0.1569	0.0463	-0.0239	0.1554	-0.0267	0.1529	-4.7212	22.8375	-2.6026
19	7.4833	0.8215	0.9231	5.9576	-3.9685	3.1546	0.1752	-0.2022	-0.9596	-0.4917	0.2406	1.2098	1.0228	-0.7877	-0.0558	0.3036	-0.1063	0.0239	0.3458	-0.0184	0.4331	-12.0334	8.858	-0.6699
20	2.8872	-0.2779	-1.4032	3.8156	1.1232	4.2553	0.0835	-0.6438	-0.3655	0.7647	-0.0265	-0.0342	0.5573	-0.1469	-0.0704	0.336	-0.0833	-0.0368	0.341	0.1112	0.2417	11.4147	-30.5814	39.966
21	2.2673	-1.4612	-1.0298	4.2277	0.1818	3.2926	0.4027	-0.1345	-0.472	0.2965	-0.2883	0.0218	0.757	-0.3672	0.0245	0.3803	-0.095	-0.0391	0.263	0.1665	0.405	11.7505	-34.4638	35.2333
22	5.6275	-1.354	2.1915	1.8853	-0.7571	2.1865	0.4298	0.5483	-1.122	-0.4842	0.123	-0.5297	0.795	0.5236	-0.2119	0.3825	0.0477	-0.0531	0.167	-0.0348	0.4345	17.9111	-35.3821	26.2956
23	4.5108	1.2311	0.9035	2.2655	0.56	1.3696	0.3515	-0.2625	-0.7922	-0.0262	-0.0585	-0.3453	0.3565	0.0262	-0.1986	0.212	0.0356	-0.0421	0.1294	0.0136	0.1949	19.1813	-27.889	32.7254
24	4.2676	0.1902	1.4875	3.1923	-0.0499	1.8637	0.0881	-0.0423	-0.0483	-0.1237	-0.0095	-0.229	0.1991	0.0008	-0.0808	0.1224	0.02	0.038	0.1065	0.0225	0.1568	19.3521	-19.7697	28.4909
25	6.1608	-1.4557	1.2109	3.3303	-1.0307	3.5326	-0.2855	-1.1511	0.4576	0.396	0.0101	0.5446	0.0079	-0.5432	0.2385	0.1546	0.0205	0.0265	0.3509	-0.0776	0.2656	23.4033	-12.5883	43.1835
26	5.0233	-0.1494	0.5039	2.8777	-1.3301	2.5568	-0.1025	-0.2319	-0.1063	-0.1335	0.0742	-0.0911	-0.0217	-0.1842	-0.1105	0.1292	0.0247	0.0122	0.1126	-0.0048	0.133	16.7121	-23.1564	30.4357
27	5.3974	-1.1891	1.6016	4.0065	-1.6067	4.905	-0.0998	-0.8378	0.3869	0.2995	-0.0772	-0.2349	0.0547	-0.7407	-0.1208	0.2438	-0.0216	0.0395	0.3367	-0.0654	0.2137	10.5285	-18.3909	40.3179
28	0.3557	-0.4114	0.8936	0.8215	-0.6754	1.1919	0.1082	0.2472	-0.0162	-0.2221	0.3048	0.3961	-0.3068	-0.1572	-0.2999	0.2156	0.0139	-0.002	0.274	0.0419	0.2748	2.7317	-16.5281	21.3572
29	3.7412	-0.0143	-0.9336	9.4181	-4.8765	9.4546	-0.1259	0.1554	0.1077	-0.0707	-0.2303	-0.4618	0.5841	0.7778	0.4736	0.1391	0.0037	-0.0375	0.3722	-0.0409	0.1566	45.7898	-11.4947	39.233
30	3.7267	1.1574	-3.8819	3.9996	-2.3627	4.4588	0.6964	0.0594	1.2152	-0.1636	-0.5776	-1.5553	-1.4377	1.1255	-0.3385	0.6822	-0.2485	0.068	0.6663	0.2571	0.7541	49.2819	5.2039	27.9783
31	6.3516	-0.8682	1.8275	7.1974	-1.3405	2.0867	-0.195	-0.0876	0.3389	0.1388	-0.0012	-0.3708	-0.5536	0.4441	0.2027	0.1779	-0.0394	-0.0328	0.1882	-0.0097	0.1276	42.5386	-2.8764	44.2287
32	1.4935	1.0233	-2.4164	1.9659	-0.7856	4.4099	0.077	0.6029	0.0515	0.6906	-0.0553	-1.1209	0.3073	1.0042	0.3582	-0.1534	-0.0638	0.1706	0.6532	0.0069	0.2486	48.41	-7.0735	35.0304
33	2.8519	-1.988	-0.9605	8.1385	-2.4085	5.35	0.2482	0.603	0.1437	-0.6079	-0.1133	-0.6273	0.1809	1.241	-0.0006	0.2105	0.023	0.0513	0.5881	-0.01	0.2833	47.6273	-13.8087	26.1461
34	3.3427	0.14	0.765	1.8505	-1.2318	3.7308	-0.1715	0.5719	0.217	0.084	0.01	-0.2663	-0.1352	0.4782	0.0959	0.1381	-0.0165	0.0158	0.3211	0.0073	0.1762	40.4036	-7.0685	28.445
35	4.7731	2.1458	-2.4375	5.2686	-1.9914	5.0794	-0.1539	0.8041	-0.1527	-0.4723	0.0835	-0.2618	0.4056	0.306	0.0926	0.1379	0.0248	-0.0158	0.2956	-0.0254	0.1159	36.4325	-14.4339	25.8388
36	3.0693	-1.1817	1.1235	2.9647	2.9497	4.8619	-0.0593	0.0294	0.0532	-0.2194	-0.2151	0.5685	-0.3641	-0.0626	0.2659	0.2014	0.024	-0.0327	0.2547	-0.0306	0.1822	26.6187	-5.8719	34.1897
37	3.3139	-0.6392	2.1243	4.1656	-0.4841	4.1926	-0.3832	-0.3122	0.3438	0.2284	-0.0766	0.6152	-0.6402	0.022	0.2269	0.2671	-0.0174	-0.0346	0.1924	0.0011	0.3315	25.2852	4.2564	30.6461
38	3.0502	-0.7227	1.5989	2.1912	-1.5626	2.1797	0.0505	0.3161	-0.1143	-0.062	-0.0662	0.135	0.003	0.2265	0.0593	0.1425	0.0149	0.0189	0.2369	-0.0045	0.1286	36.8166	-10.8823	31.7587
39	4.6218	1.5186	-1.5034	3.7683	-5.4809	8.581	-0.1087	-0.0549	0.2974	0.1106	0.2262	0.1564	-0.2245	-0.1681	-0.1416	0.1817	-0.0118	-0.0317	0.2161	-0.0482	0.2115	33.644	-1.8897	40.9747
40	2.1559	0.851	0.8553	3.405	4.218	5.5495	0.2017	-0.4372	-0.3671	0.1638	-0.1224	0.2003	0.2268	-0.3158	-0.053	0.1443	0.0034	-0.0145	0.1987	0.0055	0.1454	34.9955	-18.3008	43.6528
41	3.1151	0.7286	1.3889	1.5874	-1.6589	3.5089	-0.1463	0.7477	-0.019	-0.8593	0.5015	-0.6175	-0.198	0.5952	-0.1993	0.4105	-0.1766	0.1636	0.4224	-0.0806	0.3158	27.806	21.6627	-22.4589
42	4.8261	-2.6856	-0.0206	1.946	-0.5473	2.2811	-0.1335	0.3344	0.4411	0.3085	0.0376	-0.1844	-0.2199	0.3414	0.0029	0.2713	-0.11	0.0862	0.3323	-0.1154	0.4985	31.1261	20.8106	-17.5799
43	2.5445	-2.1507	-1.6159	8.4524	3.3511	2.1689	0.0376	-0.5127	-0.5704	0.3258	0.3083	-1.1125	0.166	0.4004	-0.2775	0.1814	0.038	-0.0267	0.4122	-0.1025	0.4147	31.7125	14.7852	-8.6808
44	3.5173	1.4552	-0.0858	5.3524	-0.1849	0.9809	-0.1388	0.0192	-0.2471	-0.1685	0.3815	-0.5036	-0.0019	0.3512	-0.2401	0.1188	0.0273	0.0241	0.2133	-0.0733	0.2217	24.1358	14.2797	-15.1729
45	2.4933	0.0446	-0.6041	3.1533	0.753	3.7009	-0.0658	-0.1375	-0.1777	-0.1476	0.1803	-0.0825	0.0844	0.1041	-0.1283	0.1264	-0.0176	0.0089	0.1156	-0.0009	0.1903	16.319	14.9814	-11.0317
46	5.5959	0.5429	2.9145	4.8812	-1.7954	2.448	-0.3756	0.5845	0.4872	-0.4363	-0.0133	0.1728	-0.8898	0.4685	0.4689	0.3187	-0.0563	-0.0477	0.2369	0.0249	0.2768	8.5347	11.8078	-25.7329
47	3.343	0.6649	-0.8142	4.9769	1.3895	4.3255	-0.2036	-0.0372	-0.1999	-0.3491	0.1882	-0.2473	-0.3474	0.2963	0.0003	0.1194	-0.003	0.0173	0.1283	-0.0167	0.1609	19.7679	17.2626	-12.9544
48	7.4755	0.1359	-1.1254	6.9302	0.5583	3.7545	-0.5359	1.1614	-0.1307	-0.8349	0.406	0.5604	-0.464	-0.4613	-0.0454	0.4251	-0.0879	-0.0425	0.3133	0.0484	0.1793	15.9076	23.7401	-22.9774
49	2.5903	-3.7274	-0.1191	8.6282	-5.3169	9.1811	0.3784	-0.2468	0.2765	0.0203	0.2132	0.1692	-0.7347	0.1974	-0.611	0.283	0.0094	0.0498	0.1622	-0.019	0.2591	17.0423	30.529	-7.7197
50	3.2045	-0.2112	0.8653	2.6756	-0.699	5.3989	0.0093	-0.4328	-0.3684	0.3898	0.0293	0.5	0.6894	-0.387	0.1704	0.385	-0.0848	0.0737	0.2051	-0.0368	0.2635	-2.1938	-10.603	-17.3572
51	3.6254	-1.0875	-0.3751	2.287	-0.1623	7.4806	0.1105	0.2739	-0.2123	0.1002	-0.2374	0.2553	0.181	-0.4815	0.1162	0.2353	-0.0395	0.0096	0.1827	-0.074	0.1842	-3.9132	-6.2171	-26.4478
52	0.6134	0.2577	0.4418	1.7084	-1.4683	5.3831	0.0881	-0.0617	-0.0686	0.4408	0.1239	0.5623	1.1577	0.129	0.1317	0.5111	-0.0433	0.1084	0.1783	-0.0586	0.3304	-0.2411	-12.3278	-17.7734
53	2.7457	-0.5385	0.4024	2.0197	-0.9329	3.8758	-0.4342	-0.4802	-0.8378	0.6572	0.1108	0.4083	1.0165	0.1208	0.069	0.5162	0.0515	0.0934	0.1662	0.0427	0.3645	6.1587	-12.647	-8.9456
54	1.9629	-0.7105	-1.1889	3.1899	1.931	3.579	-0.3833	0.0261	-0.1915	0.4247	-0.0606	0.1737	0.6536	-0.1878	0.2984	0.2789	-0.0043	0.0334	0.13	0.011	0.186	0.8522	-4.4368	-11.0039
55	2.7756	0.0791	-1.5407	2.5696	0.5649	3.7304	-0.203	-0.3625	-0.146	0.4795	0.0345	-0.1378	0.46	0.2557	0.0787	0.2802	0.0446	-0.0416	0.1598	-0.0113	0.1492	8.6584	-1.2876	-8.4303
56	8.1105	-1.0462	-0.2084	3.0467	1.7338	3.61	-0.0025	0.0047	0.3986	0.1199	-0.1316	0.008	-0.158	-0.2055	0.0774	0.2038	0.0296	-0.0298	0.1632	-0.0447	0.1991	1.6011	9.4942	-16.3596
57	2.4223	-1.2817	-1.2262	2.3542	1.6678	2.3321	-0.091	0.0772	0.0035	0.1263	-0.1207	0.16	0.1537	-0.1901	0.1799	0.164	-0.008	0.0087	0.1491	-0.0246	0.1671	-0.0995	3.4596	-13.5015
58	4.895	0.1078	-2.3467	3.3262	0.5185	4.2467	0.135	0.3832	0.5627	0.0356	-0.1045	0.2584	-0.1547	-0.4631	0.2282	0.1908	0.0097	-0.0387	0.2133	-0.0361	0.1665	-3.7905	2.8622	-23.1236
59	3.7092	-1.1183	0.6552	5.9388	0.8924	6.3679	-0.3198	0.5695	0.1766	-0.5181	0.3502	-0.6089	-0.1565	0.6718	-0.0613	0.2485	-0.0459	0.0264	0.219	-0.0544	0.1691	13.1682	-0.3871	-26.2261

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 4 through 23 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 24 through 36 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 37 through 49 )	A
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 50 through 61 )	A
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 62 through 93 )	A
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 94 through 104 )	A
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 105 through 132 )	A
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 133 through 145 )	A
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 146 through 155 )	A
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 4 through 24 )	B
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 25 through 36 )	B
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 37 through 49 )	B
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 50 through 61 )	B
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 62 through 80 )	B
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 81 through 93 )	B
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 94 through 104 )	B
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 105 through 123 )	B
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 124 through 145 )	B
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 146 through 156 )	B
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 5 through 36 )	C
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 37 through 49 )	C
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 50 through 61 )	C
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 62 through 80 )	C
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 81 through 104 )	C
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 105 through 113 )	C
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 114 through 132 )	C
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 133 through 145 )	C
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 146 through 161 )	C
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 2 through 12 )	D
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 13 through 24 )	D
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 25 through 36 )	D
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 37 through 49 )	D
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 50 through 61 )	D
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 62 through 80 )	D
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 81 through 93 )	D
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 94 through 104 )	D
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 105 through 113 )	D
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 114 through 132 )	D
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 133 through 145 )	D
40	X-RAY DIFFRACTION	40	chain 'D' and (resid 146 through 156 )	D
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 5 through 36 )	E
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 37 through 49 )	E
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 50 through 61 )	E
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 62 through 80 )	E
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 81 through 104 )	E
46	X-RAY DIFFRACTION	46	chain 'E' and (resid 105 through 113 )	E
47	X-RAY DIFFRACTION	47	chain 'E' and (resid 114 through 132 )	E
48	X-RAY DIFFRACTION	48	chain 'E' and (resid 133 through 145 )	E
49	X-RAY DIFFRACTION	49	chain 'E' and (resid 146 through 155 )	E
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 2 through 24 )	F
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 25 through 36 )	F
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 37 through 49 )	F
53	X-RAY DIFFRACTION	53	chain 'F' and (resid 50 through 61 )	F
54	X-RAY DIFFRACTION	54	chain 'F' and (resid 62 through 80 )	F
55	X-RAY DIFFRACTION	55	chain 'F' and (resid 81 through 93 )	F
56	X-RAY DIFFRACTION	56	chain 'F' and (resid 94 through 104 )	F
57	X-RAY DIFFRACTION	57	chain 'F' and (resid 105 through 132 )	F
58	X-RAY DIFFRACTION	58	chain 'F' and (resid 133 through 145 )	F
59	X-RAY DIFFRACTION	59	chain 'F' and (resid 146 through 157 )	F

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