PDB-2qie: Staphylococcus aureus molybdopterin synthase in complex with prec...

ID or keywords:

Entry

Database: PDB / ID: 2qie

Title

Staphylococcus aureus molybdopterin synthase in complex with precursor Z

Components

Molybdopterin synthase small subunit
Molybdopterin-converting factor subunit 2

Keywords

TRANSFERASE / MOLYBDOPTERIN / MOCO / MPT SYNTHASE / MOAD / MOAE / MOLYBDENUM COFACTOR BIOSYNTHESIS / beta-Grasp (ubiquitin-like) / alpha beta hammerhead fold

Function / homology

Function and homology information

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

Biological species

Staphylococcus aureus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Daniels, J.N. / Schindelin, H.

Citation

Journal: Biochemistry / Year: 2008
Title: Crystal structure of a molybdopterin synthase-precursor Z complex: insight into its sulfur transfer mechanism and its role in molybdenum cofactor deficiency.
Authors: Daniels, J.N. / Wuebbens, M.M. / Rajagopalan, K.V. / Schindelin, H.

History

Deposition	Jul 4, 2007	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 19, 2008	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Oct 18, 2017	Group: Refinement description / Category: software Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version
Revision 1.3	Aug 30, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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

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Validation report

Summary document	2qie_validation.pdf.gz	1.6 MB	Display	wwPDB validaton report
Full document	2qie_full_validation.pdf.gz	1.6 MB	Display
Data in XML	2qie_validation.xml.gz	32.7 KB	Display
Data in CIF	2qie_validation.cif.gz	44.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qi/2qie ftp://data.pdbj.org/pub/pdb/validation_reports/qi/2qie	HTTPS FTP

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Related structure data

Related structure data	2q5wSC 3biiC 1fm0 1fma 1nvi 1nvj S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1yis-d 5mpo-d 4hzd-d 5yti-d 2q5w-1 7c7z-1 3f31-d 7d30-d 1ssq-d 6a94-1 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

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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-converting factor subunit 2

B: Molybdopterin synthase small subunit

H: Molybdopterin-converting factor subunit 2

G: Molybdopterin synthase small subunit

K: Molybdopterin-converting factor subunit 2

J: Molybdopterin synthase small subunit

E: Molybdopterin-converting factor subunit 2

D: Molybdopterin synthase small subunit

hetero molecules

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

1

A: Molybdopterin-converting factor subunit 2

B: Molybdopterin synthase small subunit

E: Molybdopterin-converting factor subunit 2

D: Molybdopterin synthase small subunit

hetero molecules

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

2

H: Molybdopterin-converting factor subunit 2

G: Molybdopterin synthase small subunit

K: Molybdopterin-converting factor subunit 2

J: Molybdopterin synthase small subunit

hetero molecules

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

Unit cell

Length a, b, c (Å)	56.639, 58.100, 331.817
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	17
Space group name H-M	P222₁

#1: Protein	Molybdopterin-converting factor subunit 2 / MPT synthase subunit 2 / Molybdopterin synthase subunit 2 / Molybdenum cofactor biosynthesis ...MPT synthase subunit 2 / Molybdopterin synthase subunit 2 / Molybdenum cofactor biosynthesis protein E / Molybdopterin-converting factor large subunit Mass: 17374.656 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: moaE / Plasmid: pET11b / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: P65401
#2: Protein	Molybdopterin synthase small subunit Mass: 8878.092 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: moaD / Plasmid: pET11b / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q7A441
#3: Chemical	ChemComp-8CS / (2R,4AR,5AR,11AR,12AS)-8-AMINO-2-HYDROXY-4A,5A,9,11,11A,12A-HEXAHYDRO[1,3,2]DIOXAPHOSPHININO[4',5':5,6]PYRANO[3,2-G]PTERIDINE-10,12(4H,6H)-DIONE 2-OXIDE Mass: 345.205 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₀H₁₂N₅O₇P
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 78 / 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: 2.6 Å³/Da / Density % sol: 52.67 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8 Details: 18% PEG 8000, 0.1% polyvinylpyrrollidone K15, 0.1 M Tris-HCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

NSLS

/ Beamline: X25 / Wavelength: 1.1 Å

Detector

Type: ADSC QUANTUM 315 / Detector: CCD / Date: Feb 24, 2005

Radiation

Monochromator: channel-cut Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1.1 Å / Relative weight: 1

Reflection

Resolution: 2.5→50 Å / Num. obs: 38004 / % possible obs: 96.9 % / Redundancy: 5.3 % / R_merge(I) obs: 0.071 / Χ²: 2.354 / Net I/σ(I): 13.9

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	Χ²	% possible all
2.5-2.56	3.6	0.631	2132	1.785	83.1
2.56-2.62	4.4	0.555	2250	1.751	87.1
2.62-2.69	4.7	0.504	2305	1.79	89.9
2.69-2.77	4.9	0.421	2457	1.84	95.9
2.77-2.86	5.2	0.348	2489	1.927	97.5
2.86-2.96	5.4	0.277	2565	1.96	99.7
2.96-3.08	5.6	0.21	2577	2.1	100
3.08-3.22	5.7	0.153	2601	2.132	100
3.22-3.39	5.7	0.107	2605	2.271	100
3.39-3.61	5.7	0.081	2578	2.51	100
3.61-3.88	5.8	0.066	2626	2.599	100
3.88-4.27	5.7	0.056	2627	2.782	100
4.27-4.89	5.6	0.052	2648	3.099	100
4.89-6.16	5.5	0.054	2688	3.122	99.9
6.16-50	5.2	0.04	2856	2.742	99.3

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Phasing

Phasing MR

R_factor: 0.463 / Cor.coef. F_o:F_c: 0.514

	Highest resolution	Lowest resolution
Rotation	4 Å	40.32 Å
Translation	4 Å	40.32 Å

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
MOLREP		phasing
REFMAC	refmac_5.2.0005	refinement
PDB_EXTRACT	2	data extraction
CBASS		data collection
HKL-2000		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 2Q5W

2q5w

Resolution: 2.5→30 Å / Cor.coef. F_o:F_c: 0.951 / Cor.coef. F_o:F_c free: 0.924 / WR_factor R_free: 0.261 / WR_factor R_work: 0.209 / SU B: 16.779 / SU ML: 0.17 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.522 / ESU R Free: 0.291 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.254	1900	5 %	RANDOM
R_work	0.207	-	-	-
obs	0.209	37933	96.77 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 57.947 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	3.92 Å²	0 Å²	0 Å²
2-	-	0.48 Å²	0 Å²
3-	-	-	-4.4 Å²

Refine analyze

	Free	Obs
Luzzati coordinate error	0.291 Å	0.522 Å

Refinement step

Cycle: LAST / Resolution: 2.5→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6997	0	92	78	7167

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.022	7246
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	6517
X-RAY DIFFRACTION	r_angle_refined_deg	1.077	1.965	9839
X-RAY DIFFRACTION	r_angle_other_deg	0.708	3	15247
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.446	5	839
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.903	25.432	359
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.448	15	1297
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	12.962	15	28
X-RAY DIFFRACTION	r_chiral_restr	0.065	0.2	1073
X-RAY DIFFRACTION	r_gen_planes_refined	0.003	0.02	7873
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1395
X-RAY DIFFRACTION	r_nbd_refined	0.185	0.2	1263
X-RAY DIFFRACTION	r_nbd_other	0.165	0.2	6490
X-RAY DIFFRACTION	r_nbtor_refined	0.175	0.2	3434
X-RAY DIFFRACTION	r_nbtor_other	0.078	0.2	4219
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.141	0.2	151
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.141	0.2	17
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.163	0.2	41
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.04	0.2	3
X-RAY DIFFRACTION	r_mcbond_it	0.27	1.5	5573
X-RAY DIFFRACTION	r_mcbond_other	0.048	1.5	1714
X-RAY DIFFRACTION	r_mcangle_it	0.334	2	6918
X-RAY DIFFRACTION	r_scbond_it	0.6	3	3609
X-RAY DIFFRACTION	r_scangle_it	0.961	4.5	2921

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.5-2.564	0.411	124	0.338	2184	2827	81.641
2.564-2.633	0.359	128	0.299	2301	2777	87.468
2.633-2.709	0.33	125	0.296	2321	2688	90.997
2.709-2.792	0.353	130	0.292	2369	2593	96.375
2.792-2.882	0.433	102	0.272	2397	2545	98.193
2.882-2.983	0.305	118	0.261	2328	2452	99.755
2.983-3.094	0.283	114	0.241	2250	2364	100
3.094-3.219	0.3	101	0.222	2187	2289	99.956
3.219-3.36	0.268	120	0.221	2079	2199	100
3.36-3.522	0.233	96	0.215	2040	2136	100
3.522-3.71	0.24	102	0.208	1886	1988	100
3.71-3.931	0.275	104	0.211	1807	1911	100
3.931-4.197	0.224	95	0.183	1721	1816	100
4.197-4.526	0.187	96	0.159	1602	1698	100
4.526-4.947	0.205	80	0.145	1491	1571	100
4.947-5.512	0.222	68	0.153	1356	1427	99.79
5.512-6.329	0.236	71	0.182	1237	1308	100
6.329-7.667	0.235	54	0.171	1045	1099	100
7.667-10.505	0.216	42	0.195	860	902	100
10.505-30	0.29	30	0.278	572	608	99.013

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	17.2422	0.2884	1.7339	2.3804	-2.3508	2.5585	0.0649	1.2779	-0.1324	-0.764	-0.0792	-0.0973	0.46	0.3285	0.0143	0.1219	0.1726	-0.0216	-0.225	-0.044	-0.1047	20.55	33.801	12.941
2	1.0527	0.0384	-0.6884	3.4559	-0.9993	0.9979	-0.6697	0.0519	-0.1244	-0.6225	0.2901	0.0689	-0.055	0.0769	0.3797	-0.0446	0.1112	-0.0189	-0.3427	0.0442	-0.1623	13.19	40.71	17.314
3	13.1707	-3.8796	-1.0142	21.9022	-1.8358	2.6473	0.0398	-0.4707	1.3875	0.7525	-0.316	-0.3388	-0.088	0.6447	0.2762	0.1362	0.0551	-0.1063	-0.0489	0.058	0.1377	38.284	48.535	24.441
4	11.2853	-0.2118	-0.8054	4.7635	-2.3223	7.6793	-0.0019	0.2704	-0.8851	-0.2148	0.0006	-0.1484	0.6415	0.0385	0.0014	-0.0608	0.2317	-0.0485	-0.245	-0.0311	-0.0596	28.948	26.636	24.947
5	30.9602	-14.3477	-3.6271	10.8762	6.0006	4.8391	0.1516	-0.2295	-0.8269	0.1488	-0.0145	0.7155	0.3648	-0.4644	-0.1372	0.0148	0.1514	-0.0022	-0.2672	0.0858	-0.0356	13.837	29.323	27.67
6	3.5695	-0.5421	2.0964	1.4835	-0.0939	1.2923	0.3463	-0.3494	-0.4706	0.0814	-0.1064	-0.0632	-0.122	0.1608	-0.2399	-0.0585	0.1642	0.035	-0.2245	0.0106	-0.1578	19.762	34.686	21.618
7	7.1924	1.5958	-0.0127	2.5997	-0.6625	2.583	0.0491	-0.3008	0.3478	-0.0134	-0.0013	0.2015	-0.2326	-0.1042	-0.0478	-0.0266	0.139	-0.0598	-0.2803	0.0089	-0.1425	16.013	41.657	22.466
8	12.1081	0.7461	2.4642	3.0741	-0.7318	0.7594	-0.2093	-0.0892	0.4454	0.0241	0.164	-0.072	-0.4546	0.3392	0.0453	-0.0034	0.2349	-0.0723	-0.135	0.067	-0.0565	27.312	34.658	29.961
9	21.5802	11.1721	-11.8088	21.6954	-15.3477	16.6375	0.9618	-1.2115	1.3269	1.2056	-0.8071	-0.6422	-1.8022	0.5814	-0.1547	0.0707	0.0344	-0.0782	0.171	-0.021	0.1037	41.476	41.795	29.723
10	17.0605	2.6424	0.3899	22.9478	-2.385	6.6669	0.051	0.2017	-0.3471	0.0493	-0.2684	-0.1401	0.1809	0.0983	0.2174	-0.1608	0.1811	0.1155	-0.0347	0.1033	-0.2726	39.008	21.743	30.975
11	7.6361	3.4859	2.1488	13.9137	2.3962	5.4255	-0.025	0.3374	-0.5531	-0.1236	-0.3696	-1.1258	0.4095	1.4168	0.3947	-0.2246	0.3386	0.1417	0.1453	0.0946	-0.0568	44.018	20.064	31.412
12	15.4296	0.0742	-4.7437	10.0546	7.1048	9.0075	-0.1457	0.4923	-0.4531	-0.1363	0.0927	-0.0877	1.5845	0.927	0.053	-0.0679	0.3189	0.0879	-0.0668	0.1334	-0.1566	35.511	11.33	42.803
13	11.6218	8.8022	-5.2553	31.1802	3.9415	6.8941	0.6341	0.5472	0.2522	-0.3446	-0.4543	1.0136	0.2356	0.0834	-0.1798	-0.1268	0.3309	0.1095	0.1062	0.1856	-0.0338	41.001	18.802	43.333
14	11.1111	-3.6877	7.6201	5.6152	-9.2513	19.4587	-0.2261	-0.8386	-1.0163	0.3761	-0.5055	1.0826	-0.1271	1.3072	0.7316	-0.3552	0.1477	0.0623	0.3217	0.0707	0.1304	46.832	21.775	41.212
15	14.7897	14.7001	4.4536	25.5743	3.3799	10.9628	-0.036	-0.8475	1.0888	0.3955	-0.8087	0.8815	-0.5265	0.13	0.8448	-0.1391	0.2585	0.0814	-0.073	0.0528	-0.1891	34.414	24.767	38.559
16	0.1269	-0.3511	-0.4469	10.4232	-17.2639	37.7882	-0.486	-0.243	0.0191	-0.2009	0.0588	1.3572	1.2425	-0.9562	0.4272	-0.324	0.2424	0.0362	-0.0774	0.0457	0.2253	25.839	20.694	35.992
17	6.0517	-1.9027	-4.6584	32.3642	12.3592	25.0073	-0.5706	-0.1978	-0.3515	0.355	0.2017	0.8859	1.4885	0.0397	0.3689	-0.1772	0.1816	0.0235	-0.2739	0.1097	0.0066	29.87	12.547	41.083
18	4.0763	-0.5861	-0.2463	30.7831	-6.8133	5.2364	-0.1381	-0.0254	-0.0841	-0.8504	0.3984	0.6923	-0.0374	0.3991	-0.2602	-0.1275	0.1901	0.0719	-0.1399	0.0414	-0.2078	32.816	24.18	32.413
19	16.0178	4.7937	1.3543	31.5489	-2.4798	8.8455	-0.2445	-0.0766	0.8593	0.2436	0.5104	0.1306	-0.4287	-0.4095	-0.2659	-0.2206	0.0799	0.0213	-0.279	0.0455	-0.1335	-6.598	70.57	6.697
20	15.7936	14.2315	12.3643	13.63	9.5491	12.8243	0.5833	0.1589	-0.0727	-0.4098	-0.8047	1.0991	0.7826	-0.6027	0.2214	-0.0723	0.0323	0.0621	-0.3119	0.0812	0.3443	-12.983	61.882	7.432
21	0.0432	-0.0467	0.4643	4.4443	2.7518	7.4057	-0.0661	0.2217	0.3113	-0.6439	0.0611	0.9122	-0.6453	-0.0268	0.005	-0.1987	0.1222	0.0403	-0.2345	0.054	0.1684	-10.676	78.099	8.949
22	29.4808	18.9445	31.586	12.417	18.3192	49.9369	-0.4771	-0.8974	-0.7082	0.4651	0.4789	1.2867	-0.4139	-1.1415	-0.0019	-0.2964	0.1358	0.0985	0.0362	0.1133	0.2597	-17.015	75.443	13.01
23	9.585	2.1225	2.1424	8.8362	0.2476	2.8531	0.0668	-0.6336	-0.7491	0.6416	0.1563	0.8666	0.0552	-0.7737	-0.2231	-0.051	0.0351	0.1293	-0.1703	0.1032	0.0338	-12.655	69.005	14.073
24	2.609	-8.0114	-0.5347	25.2804	5.0546	17.2364	-0.8179	-1.3958	1.2166	0.9808	1.3577	-1.251	1.5498	0.9501	-0.5398	-0.2286	0.1697	-0.1193	-0.1835	-0.0471	0.0609	0.639	72.777	18.234
25	10.5826	9.9983	-4.9615	21.472	-12.9168	29.9559	-0.1993	-0.7588	0.3108	0.0554	-0.0011	-0.3953	0.3992	0.7423	0.2004	-0.2251	0.2148	0.0101	-0.3336	-0.0088	0.0329	-4.538	81.886	16.116
26	1.7052	4.1331	1.3786	32.2933	-8.4691	7.3771	-0.2702	0.0367	0.2494	-0.3852	0.849	0.3014	0.7106	-0.0526	-0.5789	-0.1876	0.0823	0.0976	-0.3277	-0.0043	-0.141	-3.845	66.106	13.359
27	24.8851	12.7978	-19.1253	20.5128	1.0698	23.2356	-0.2687	1.4295	1.1948	-0.9744	1.0072	-1.372	1.023	1.1217	-0.7385	0.1775	0.1082	-0.1891	-0.305	0.0024	0.0903	15.97	59.94	9.012
28	19.6726	-3.1433	6.9006	5.9744	0.9036	3.156	0.7787	1.1235	-0.7569	-0.0996	-0.4626	-0.3452	0.3602	0.8918	-0.3161	0.094	0.1146	0.0104	-0.2474	0.064	-0.0634	16.915	51.507	7.781
29	0.7124	-1.7042	0.1772	4.3076	-0.7912	0.6288	-0.0387	-0.0152	0.2648	-0.22	-0.0734	-0.5313	-0.0463	0.2107	0.112	0.0761	0.1508	-0.1017	-0.2926	0.0332	-0.1541	19.452	49.393	17.738
30	7.9568	6.8678	1.2905	15.9955	2.6507	1.8924	-0.1798	0.0406	-0.4707	0.2499	0.1319	-0.1876	0.5898	-0.1941	0.048	0.1192	0.0646	0.15	-0.2996	0.0707	-0.1084	-1.76	51.625	10.259
31	23.0443	-2.5282	8.4219	4.396	-6.9059	11.7661	-0.7583	-0.3945	1.8798	0.9625	-0.389	-0.4473	-1.0661	0.4196	1.1472	0.1285	0.1067	-0.1429	-0.3042	-0.0271	0.076	14.138	63.38	21.5
32	3.8936	0.0929	2.5593	1.5243	0.8871	2.6313	0.112	0.0421	0.3831	0.1531	-0.2416	-0.0464	0.4736	0.245	0.1297	0.1127	0.0961	-0.041	-0.3364	0.006	-0.1257	10.83	54.122	14.023
33	5.741	0.297	1.9694	3.232	1.4144	4.0422	-0.1025	-0.5109	0.0085	0.1839	0.2026	-0.2486	-0.0301	0.0854	-0.1	0.0266	0.1202	-0.0692	-0.3037	0.0266	-0.1659	15.037	50.619	21.695
34	13.2833	6.018	8.595	6.7898	7.5681	10.6807	-0.1745	-0.9786	-0.5614	0.3185	-0.042	0.2399	0.744	-1.1022	0.2165	0.0997	0.1157	0.0571	-0.2308	0.0898	-0.0142	-3.503	53.71	13.702
35	32.045	9.8542	18.1601	24.2469	16.6545	35.2267	0.4874	-1.1418	-1.3478	0.8872	0.5281	-0.9835	1.3052	-0.3802	-1.0155	0.0455	0.0099	0.1851	-0.1828	0.0527	0.1894	-8.895	53.715	13.924
36	3.6584	-2.078	-1.1936	13.1853	3.1199	3.1982	-0.2455	-0.7889	-0.2903	1.4101	0.4581	-0.0722	0.5792	0.0726	-0.2126	-0.0463	0.1972	0.0965	0.2302	0.1731	-0.0289	-1.782	10.617	71.164
37	2.5153	1.5923	0.6053	13.1265	4.883	4.6232	0.0745	-0.2792	-0.4477	-0.2671	-0.0463	0.6182	0.1674	-0.1711	-0.0282	-0.245	0.2439	0.1078	-0.0674	0.1926	0.0214	-11.143	8.533	60.808
38	30.2922	15.7584	13.8051	8.866	8.7478	9.9624	2.1671	-0.7625	-3.9402	1.0999	-0.3495	-0.2746	1.0621	-0.3407	-1.8176	0.3412	0.3062	-0.1202	0.0875	0.1743	0.6775	-10.362	-9.294	55.405
39	0.7807	1.2508	-0.5258	12.9139	1.73	6.4876	0.2416	-0.2026	-0.2074	-0.4162	-0.1726	-0.8637	0.5073	-0.1309	-0.069	-0.1314	0.2693	0.0771	0.0475	0.1026	0.1274	7.654	5.469	59.453
40	29.2033	-11.4018	-4.289	4.4671	1.7666	1.1774	-0.0942	-0.943	-0.0966	0.7859	0.8296	-0.2876	-1.833	0.6302	-0.7354	-0.0435	0.143	0.3266	0.1848	0.0434	0.1772	5.147	21.255	57.81
41	2.9491	-2.6738	0.6324	3.0511	-1.1616	2.2129	0.0627	-0.4031	-0.0919	0.0935	0.0239	-0.4118	0.1202	0.2469	-0.0866	-0.2105	0.2456	0.1231	-0.0063	0.1566	-0.0051	-0.736	11.064	62.36
42	3.1978	2.4293	0.0586	7.8756	3.0231	3.2892	-0.0971	-0.4712	-0.3731	-0.4715	0.538	0.303	0.0428	-0.05	-0.4408	-0.2085	0.2168	0.1567	0.0335	0.2112	-0.0212	-7.51	9.886	63.917
43	3.2569	-1.5768	-0.3956	6.4442	1.3718	3.6279	0.3404	0.1063	-0.6396	-1.4276	-0.1887	0.1475	0.3419	0.0405	-0.1517	-0.0032	0.2066	0.1249	-0.0239	0.1303	0.147	-2.679	7.516	53.637
44	54.7813	-41.7337	-11.9355	33.766	1.0421	35.4615	2.0604	1.4048	-2.3454	-1.1745	-0.4827	-0.5445	1.9174	-0.9825	-1.5777	0.6105	0.05	0.0331	-0.2467	0.0765	0.2669	16.508	-6.425	54.972
45	36.6056	-1.8064	20.5693	0.3818	-2.993	24.9286	-2.068	0.6097	0.5861	-0.1201	-0.064	0.368	2.3303	-0.6457	2.132	1.34	-0.3768	0.2851	0.1461	0.0738	0.5113	12.249	-12.689	52.887
46	10.2935	1.9913	1.2417	1.1459	1.8668	3.628	-0.6693	0.1488	-1.2175	0.0578	-0.4978	0.1932	1.9889	0.0104	1.1672	0.5036	0.2817	0.2952	-0.0575	0.1518	0.6975	27.249	-4.041	47.741
47	21.2545	7.8028	27.6695	43.9451	-10.4065	46.3147	-2.1731	2.5817	-0.8231	-0.3302	0.361	-1.7079	2.8436	-1.2661	1.8121	0.5442	0.2251	0.5915	0.3361	-0.1254	0.3408	20.51	-7.401	41.99
48	21.2194	2.8432	3.9921	10.0007	4.6778	34.2002	-0.5679	-0.4607	0.7122	1.534	0.2017	-2.246	1.1802	-2.2585	0.3661	0.8721	-0.1522	-0.0306	0.121	-0.0884	0.5104	16.841	-13.149	42.681
49	5.5304	-3.7649	5.6711	4.3232	4.933	49.7487	0.0912	2.1971	-0.0156	-1.5287	-0.0019	-0.712	-0.4465	-1.674	-0.0894	0.0172	0.1066	0.2846	0.3613	0.0962	0.211	12.525	-1.511	46.016
50	21.3675	-16.9233	27.585	17.4198	-11.3585	63.0053	-0.0965	0.2071	0.2391	-0.6466	0.9576	-1.749	0.3573	0.4017	-0.8611	-0.0128	0.0743	0.2314	0.0202	-0.0099	0.3551	16.949	6.482	51.701
51	6.4754	6.488	-3.8649	7.0608	-2.4931	5.7032	-0.1642	0.1309	0.999	-0.7693	0.2511	-0.1787	-0.0337	-0.4259	-0.0869	0.1391	0.265	0.2178	0.0666	0.0505	0.3847	17.666	1.003	50.539
52	17.0762	15.2769	1.5068	47.5467	-2.7555	35.4492	0.1013	-1.6776	-1.1494	2.5936	-0.1231	-0.3575	0.4772	-0.1752	0.0219	-0.1613	0.1981	0.1676	-0.0014	0.1468	0.091	-27.975	12.926	70.197
53	2.5803	-1.9318	-0.4739	11.6738	5.1684	6.0689	-0.2354	-1.0799	-0.636	0.686	0.5236	0.2773	0.3928	0.138	-0.2882	-0.0878	0.1419	0.1486	0.1946	0.2743	0.0537	-20.028	10.338	71.59
54	2.6602	1.6536	0.525	12.0546	5.3732	4.9918	0.2102	-0.4786	0.2638	0.1008	0.0741	-0.4395	-0.2006	0.3156	-0.2843	-0.2518	0.1922	0.2366	0.1373	0.1	-0.1074	-12.557	25.367	69.796
55	3.7172	-2.5578	-3.4819	1.8803	3.3349	10.591	-0.2365	-0.2552	-0.269	0.141	-0.4086	0.5816	-0.0403	-0.2206	0.6452	-0.1057	0.2209	0.25	0.0117	0.1415	-0.0265	-30.618	21.518	65.519
56	1.1711	-0.6597	-1.6672	0.929	1.0151	2.384	0.1916	-0.3694	-0.1207	-0.128	-0.2497	0.0646	-0.1339	-0.3669	0.0582	-0.1564	0.208	0.1766	0.0486	0.1764	-0.1011	-23.28	17.292	64.444
57	2.1664	1.0801	0.7698	3.477	2.6385	5.0185	0.1249	-0.146	-0.0791	-0.1365	0.1631	-0.1515	0.221	0.2797	-0.288	-0.2288	0.2725	0.207	-0.0281	0.1364	-0.0885	-15.837	16.343	61.462
58	1.5955	-4.5641	-4.1228	13.2058	12.6639	15.7037	0.371	-0.3177	0.0576	-0.458	-0.0276	-0.0672	-0.5057	0.6937	-0.3434	-0.1714	0.2528	0.2424	0.0419	0.1268	-0.0534	-24.867	27.583	63.768
59	9.6784	7.2374	6.5184	9.3427	2.8939	14.0234	-0.4126	0.2982	0.496	-0.4472	-0.0374	-0.3522	-0.5956	1.2504	0.45	0.0053	0.169	0.4352	0.3522	0.0589	0.169	-18.389	39.7	74.021
60	36.5288	11.0007	-4.8908	18.5516	8.7629	16.2822	0.3828	-1.1254	1.0411	0.0725	-0.1088	0.4295	0.6891	0.1089	-0.274	-0.0482	0.2369	0.2427	0.1414	0.0516	-0.0979	-38.179	35.227	74.198
61	24.4052	13.443	-1.0496	9.6312	0.42	11.3922	0.7387	-1.4101	2.0426	0.1226	-0.932	0.485	-0.2117	-0.501	0.1933	-0.0751	0.1475	0.3274	0.2548	-0.1813	0.1792	-39.961	38.8	77.677
62	43.9104	8.0057	-6.0567	17.9393	-2.3189	1.2615	1.5544	0.4052	2.2854	-0.0171	-0.6938	0.0505	-0.5809	-0.1703	-0.8606	-0.0421	0.2395	0.3461	0.2159	0.2266	0.2237	-51.627	38.844	64.485
63	29.7604	10.698	-3.8436	26.9958	14.4129	54.1492	0.568	-0.0301	2.4357	0.8574	-1.108	-1.0743	-0.4864	1.3658	0.5399	0.0817	0.1883	0.3863	0.0923	0.2214	1.0036	-44.309	43.497	66.926
64	11.6989	2.6981	0.204	14.6706	4.9802	7.9729	0.4709	0.1963	2.5619	-0.7644	-0.145	0.3212	-0.8145	0.0937	-0.3258	-0.084	0.1653	0.4073	0.1185	0.1046	0.4478	-38.753	42.407	68.507
65	37.7159	3.6088	12.3121	71.27	-58.6844	65.5383	0.6655	1.9239	-0.889	-0.7627	1.3633	1.4414	-1.5017	-1.0256	-2.0287	0.1864	0.3574	0.4116	0.154	-0.0445	0.0629	-40.254	28.628	61.639
66	24.7981	19.9054	-24.4408	36.7764	-33.4949	52.0841	-0.074	1.194	1.0059	-2.3229	0.4702	0.9446	2.523	-0.5044	-0.3962	-0.0596	0.223	0.1822	0.1266	0.0694	0.1522	-50.026	32.874	63.367
67	43.5431	2.6067	-9.6904	2.1102	-0.3925	6.0629	0.5585	0.6424	0.0189	-0.385	-0.1667	0.1592	-0.1264	-0.1966	-0.3917	-0.0891	0.1929	0.2422	0.0368	0.0367	-0.1346	-34.239	32.595	68.072

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	A	A	1 - 21	1 - 21
2	X-RAY DIFFRACTION	2	A	A	22 - 35	22 - 35
3	X-RAY DIFFRACTION	3	A	A	36 - 48	36 - 48
4	X-RAY DIFFRACTION	4	A	A	49 - 59	49 - 59
5	X-RAY DIFFRACTION	5	A	A	60 - 69	60 - 69
6	X-RAY DIFFRACTION	6	A	A	70 - 85	70 - 85
7	X-RAY DIFFRACTION	7	A	A	86 - 111	86 - 111
8	X-RAY DIFFRACTION	8	A	A	112 - 124	112 - 124
9	X-RAY DIFFRACTION	9	A	A	125 - 136	125 - 136
10	X-RAY DIFFRACTION	10	B	B	1 - 8	1 - 8
11	X-RAY DIFFRACTION	11	B	B	9 - 22	9 - 22
12	X-RAY DIFFRACTION	12	B	B	23 - 31	23 - 31
13	X-RAY DIFFRACTION	13	B	B	32 - 36	32 - 36
14	X-RAY DIFFRACTION	14	B	B	37 - 43	37 - 43
15	X-RAY DIFFRACTION	15	B	B	44 - 52	44 - 52
16	X-RAY DIFFRACTION	16	B	B	53 - 57	53 - 57
17	X-RAY DIFFRACTION	17	B	B	58 - 64	58 - 64
18	X-RAY DIFFRACTION	18	B	B	65 - 77	65 - 77
19	X-RAY DIFFRACTION	19	D	H	1 - 7	1 - 7
20	X-RAY DIFFRACTION	20	D	H	8 - 12	8 - 12
21	X-RAY DIFFRACTION	21	D	H	13 - 23	13 - 23
22	X-RAY DIFFRACTION	21	D	H	24 - 31	24 - 31
23	X-RAY DIFFRACTION	22	D	H	32 - 38	32 - 38
24	X-RAY DIFFRACTION	23	D	H	39 - 52	39 - 52
25	X-RAY DIFFRACTION	24	D	H	53 - 57	53 - 57
26	X-RAY DIFFRACTION	25	D	H	58 - 65	58 - 65
27	X-RAY DIFFRACTION	26	D	H	66 - 77	66 - 77
28	X-RAY DIFFRACTION	27	E	G	1 - 5	1 - 5
29	X-RAY DIFFRACTION	28	E	G	6 - 21	6 - 21
30	X-RAY DIFFRACTION	29	E	G	22 - 35	22 - 35
31	X-RAY DIFFRACTION	30	E	G	36 - 59	36 - 59
32	X-RAY DIFFRACTION	31	E	G	60 - 69	60 - 69
33	X-RAY DIFFRACTION	32	E	G	70 - 87	70 - 87
34	X-RAY DIFFRACTION	33	E	G	88 - 112	88 - 112
35	X-RAY DIFFRACTION	34	E	G	113 - 130	113 - 130
36	X-RAY DIFFRACTION	35	E	G	131 - 136	131 - 136
37	X-RAY DIFFRACTION	36	H	C	1 - 23	1 - 23
38	X-RAY DIFFRACTION	37	H	C	24 - 40	24 - 40
39	X-RAY DIFFRACTION	38	H	C	41 - 48	41 - 48
40	X-RAY DIFFRACTION	39	H	C	49 - 64	49 - 64
41	X-RAY DIFFRACTION	40	H	C	65 - 69	65 - 69
42	X-RAY DIFFRACTION	41	H	C	70 - 85	70 - 85
43	X-RAY DIFFRACTION	42	H	C	86 - 100	86 - 100
44	X-RAY DIFFRACTION	43	H	C	101 - 136	101 - 136
45	X-RAY DIFFRACTION	44	G	D	1 - 7	1 - 7
46	X-RAY DIFFRACTION	45	G	D	8 - 18	8 - 18
47	X-RAY DIFFRACTION	46	G	D	19 - 31	19 - 31
48	X-RAY DIFFRACTION	47	G	D	32 - 36	32 - 36
49	X-RAY DIFFRACTION	48	G	D	37 - 44	37 - 44
50	X-RAY DIFFRACTION	49	G	D	45 - 51	45 - 51
51	X-RAY DIFFRACTION	50	G	D	52 - 57	52 - 57
52	X-RAY DIFFRACTION	51	G	D	58 - 77	58 - 77
53	X-RAY DIFFRACTION	52	K	E	1 - 5	1 - 5
54	X-RAY DIFFRACTION	53	K	E	6 - 23	6 - 23
55	X-RAY DIFFRACTION	54	K	E	24 - 48	24 - 48
56	X-RAY DIFFRACTION	55	K	E	49 - 68	49 - 68
57	X-RAY DIFFRACTION	56	K	E	69 - 85	69 - 85
58	X-RAY DIFFRACTION	57	K	E	86 - 110	86 - 110
59	X-RAY DIFFRACTION	58	K	E	111 - 123	111 - 123
60	X-RAY DIFFRACTION	59	K	E	124 - 136	124 - 136
61	X-RAY DIFFRACTION	60	J	F	1 - 8	1 - 8
62	X-RAY DIFFRACTION	61	J	F	9 - 22	9 - 22
63	X-RAY DIFFRACTION	62	J	F	23 - 30	23 - 30
64	X-RAY DIFFRACTION	63	J	F	31 - 36	31 - 36
65	X-RAY DIFFRACTION	64	J	F	37 - 52	37 - 52
66	X-RAY DIFFRACTION	65	J	F	53 - 57	53 - 57
67	X-RAY DIFFRACTION	66	J	F	58 - 65	58 - 65
68	X-RAY DIFFRACTION	67	J	F	66 - 77	66 - 77

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