PDB-3qd9: C72S/C353S mutant of Trypanosoma brucei QSOX containing an interd...

ID or keywords:

Entry

Database: PDB / ID: 3qd9

Title

C72S/C353S mutant of Trypanosoma brucei QSOX containing an interdomain disulfide

Components

QSOX from Trypanosoma brucei (TbQSOX)

Keywords

OXIDOREDUCTASE / ERV fold / thioredoxin fold / sulfhydryl oxidase / disulfide bond

Function / homology

Function and homology information

flavin-dependent sulfhydryl oxidase activity / thiol oxidase / thiol oxidase activity / protein disulfide isomerase activity / protein folding / Golgi membrane / nucleotide binding / extracellular space
Similarity search - Function

Biological species

Trypanosoma brucei (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.3 Å

Authors

Alon, A. / Fass, D.

Citation

Journal: Nature / Year: 2012
Title: The dynamic disulphide relay of quiescin sulphydryl oxidase.
Authors: Alon, A. / Grossman, I. / Gat, Y. / Kodali, V.K. / DiMaio, F. / Mehlman, T. / Haran, G. / Baker, D. / Thorpe, C. / Fass, D.

History

Deposition	Jan 18, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 30, 2012	Provider: repository / Type: Initial release
Revision 1.1	Aug 22, 2012	Group: Database references
Revision 1.2	Aug 29, 2012	Group: Database references
Revision 1.3	Sep 13, 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_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_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4	Nov 27, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3qd9.cif.gz	333.4 KB	Display	PDBx/mmCIF format
PDB format	pdb3qd9.ent.gz	273.3 KB	Display	PDB format
PDBx/mmJSON format	3qd9.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qd/3qd9 ftp://data.pdbj.org/pub/pdb/validation_reports/qd/3qd9	HTTPS FTP

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Related structure data

Related structure data	3q6oC 3qcpSC 3t58C 3t59C S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2qx2-d 7lxx-d 1mhp-2 6kyz-2 3dsc-d 1a2y-d 6pcu-3 6pfv-1 3ctl-4 2a78-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

Related structure data

3q6oC

3qcpSC

3t58C

3t59C

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#233 - May 2019 S-Nitrosylated Hemoglobin similarity (3) #91 - Jul 2007 Thymine Dimers similarity (3)

Deposited unit

A: QSOX from Trypanosoma brucei (TbQSOX)

B: QSOX from Trypanosoma brucei (TbQSOX)

C: QSOX from Trypanosoma brucei (TbQSOX)

D: QSOX from Trypanosoma brucei (TbQSOX)

hetero molecules

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

1

A: QSOX from Trypanosoma brucei (TbQSOX)

hetero molecules

defined by author&software
53 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: QSOX from Trypanosoma brucei (TbQSOX)

hetero molecules

defined by author&software
53 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: QSOX from Trypanosoma brucei (TbQSOX)

hetero molecules

defined by author&software
53 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: QSOX from Trypanosoma brucei (TbQSOX)

hetero molecules

defined by author&software
53 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	81.040, 120.310, 106.220
Angle α, β, γ (deg.)	90.00, 105.44, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:
NCS ensembles :

ID
1
2
3
4

#1: Protein	QSOX from Trypanosoma brucei (TbQSOX) Mass: 52209.336 Da / Num. of mol.: 4 / Fragment: UNP residues 20-485 / Mutation: C72S, C353S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Trypanosoma brucei (eukaryote) / Gene: QSOX, Tb927.6.1850 / Plasmid: pET28b / Production host: Escherichia coli (E. coli) / Strain (production host): origami 2 / References: UniProt: Q585M6, thiol oxidase
#2: Chemical	ChemComp-FAD / FLAVIN-ADENINE DINUCLEOTIDE Mass: 785.550 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₇H₃₃N₉O₁₅P₂ / Comment: FAD*YM
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 17 / 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: 2.39 Å³/Da / Density % sol: 48.54 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8 Details: 20% w/v PEG 3350, 0.2 M sodium sulfate, 0.5% w/v polyvinylpyrrolidone K15, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.9769 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 23, 2010
Radiation	Monochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9769 Å / Relative weight: 1
Reflection	Resolution: 3.3→50 Å / Num. all: 29616 / Num. obs: 29261 / % possible obs: 98.8 % / Observed criterion σ(I): -5 / Redundancy: 5.1 % / R_merge(I) obs: 0.095 / Net I/σ(I): 12.9
Reflection shell	Resolution: 3.3→3.48 Å / Redundancy: 5.3 % / R_merge(I) obs: 0.355 / Mean I/σ(I) obs: 5 / % possible all: 98.9

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Processing

Software

Name	Version	Classification
ADSC	Quantum	data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.7_629)	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 3QCP

3qcp

Resolution: 3.3→38.107 Å / SU ML: 0.43 / σ(F): 0 / Phase error: 24.34 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2486	2939	10.05 %
R_work	0.1902	-	-
obs	0.196	29236	98.59 %
all	-	29654	-

Solvent computation

Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 48.546 Å² / k_sol: 0.306 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-5.3383 Å²	0 Å²	-4.7501 Å²
2-	-	0.0099 Å²	-0 Å²
3-	-	-	5.2379 Å²

Refinement step

Cycle: LAST / Resolution: 3.3→38.107 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12306	0	212	17	12535

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.015	12874
X-RAY DIFFRACTION	f_angle_d	1.828	17493
X-RAY DIFFRACTION	f_dihedral_angle_d	19.225	4623
X-RAY DIFFRACTION	f_chiral_restr	0.115	1890
X-RAY DIFFRACTION	f_plane_restr	0.008	2253

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	662	X-RAY DIFFRACTION	POSITIONAL
1	2	B	662	X-RAY DIFFRACTION	POSITIONAL	0.107
1	3	C	662	X-RAY DIFFRACTION	POSITIONAL	0.094
1	4	D	662	X-RAY DIFFRACTION	POSITIONAL	0.111
2	1	A	78	X-RAY DIFFRACTION	POSITIONAL
2	2	B	78	X-RAY DIFFRACTION	POSITIONAL	0.055
2	3	C	78	X-RAY DIFFRACTION	POSITIONAL	0.063
2	4	D	78	X-RAY DIFFRACTION	POSITIONAL	0.061
3	1	A	426	X-RAY DIFFRACTION	POSITIONAL
3	2	B	426	X-RAY DIFFRACTION	POSITIONAL	0.086
3	3	C	426	X-RAY DIFFRACTION	POSITIONAL	0.177
3	4	D	426	X-RAY DIFFRACTION	POSITIONAL	0.187
4	1	A	1780	X-RAY DIFFRACTION	POSITIONAL
4	2	B	1780	X-RAY DIFFRACTION	POSITIONAL	0.105
4	3	C	1780	X-RAY DIFFRACTION	POSITIONAL	0.087
4	4	D	1780	X-RAY DIFFRACTION	POSITIONAL	0.101

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 (%)
3.3-3.3542	0.3777	120	0.2927	1234	X-RAY DIFFRACTION	98
3.3542-3.412	0.3149	150	0.2419	1244	X-RAY DIFFRACTION	98
3.412-3.474	0.2721	148	0.2347	1241	X-RAY DIFFRACTION	100
3.474-3.5407	0.306	120	0.2236	1278	X-RAY DIFFRACTION	97
3.5407-3.613	0.3166	139	0.2236	1236	X-RAY DIFFRACTION	100
3.613-3.6915	0.2976	138	0.2096	1234	X-RAY DIFFRACTION	97
3.6915-3.7773	0.2644	135	0.198	1256	X-RAY DIFFRACTION	100
3.7773-3.8716	0.2594	147	0.2047	1250	X-RAY DIFFRACTION	98
3.8716-3.9762	0.2859	160	0.1986	1245	X-RAY DIFFRACTION	100
3.9762-4.0931	0.2652	110	0.1838	1254	X-RAY DIFFRACTION	98
4.0931-4.225	0.2487	150	0.1833	1259	X-RAY DIFFRACTION	100
4.225-4.3758	0.2453	145	0.1661	1240	X-RAY DIFFRACTION	99
4.3758-4.5508	0.229	137	0.1659	1241	X-RAY DIFFRACTION	98
4.5508-4.7575	0.2109	141	0.1721	1274	X-RAY DIFFRACTION	99
4.7575-5.0078	0.2208	144	0.1697	1269	X-RAY DIFFRACTION	100
5.0078-5.3208	0.2701	148	0.1788	1243	X-RAY DIFFRACTION	99
5.3208-5.7303	0.2671	146	0.2182	1261	X-RAY DIFFRACTION	99
5.7303-6.3047	0.2743	133	0.2295	1262	X-RAY DIFFRACTION	98
6.3047-7.2116	0.2387	139	0.1826	1279	X-RAY DIFFRACTION	99
7.2116-9.0656	0.2131	145	0.144	1259	X-RAY DIFFRACTION	99
9.0656-38.1091	0.1778	144	0.1743	1238	X-RAY DIFFRACTION	95

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.078	0.0778	0.3357	1.3273	-0.2457	1.8738	0.3789	-0.6366	-0.0472	1.1563	-0.8231	0.4498	-0.2138	0.1595	-0.1017	0.9544	0.1595	0.388	1.0618	0.3695	0.8955	6.9659	36.6142	15.7342
2	0.4178	0.0481	-0.1022	0.0205	0.0378	0.1884	0.6637	-0.0091	-0.3676	0.489	0.2695	0.1405	-0.2998	-0.6054	-0.0005	0.7882	0.1965	0.1642	1.0566	0.2492	1.1178	2.5096	36.6206	-0.1551
3	2.2496	0.4881	-0.1595	1.6395	0.2556	0.0692	0.3955	-0.619	0.5589	0.7648	-0.0562	0.6489	-0.5369	-0.0815	0.1652	0.5321	0.0381	0.2089	0.3101	-0.0878	0.4645	15.8831	36.0697	14.0497
4	0.5776	0.1559	0.654	0.1473	0.1264	0.7572	0.1534	-0.1595	-0.0803	0.0349	0.3185	-0.4384	-0.2455	-0.2709	0.2147	0.5759	0.11	0.2732	0.2413	0.1682	0.8134	12.7604	35.3776	7.3701
5	1.111	0.7139	-0.9044	0.7825	-0.6605	0.7556	0.323	0.5374	-0.023	-0.3982	0.3148	0.7417	0.0928	-0.1394	0.0733	0.4015	0.066	0.0918	0.3124	-0.0355	0.6715	15.92	34.3911	-1.8591
6	0.6062	0.1167	-0.7896	0.0529	-0.1622	1.0301	0.7634	-0.2399	0.5779	0.3692	0.0827	-0.4368	-0.5733	0.3423	0.0708	0.7217	-0.0856	0.2665	0.3742	0.0336	1.0715	23.1214	42.2306	4.3384
7	0.2634	0.1918	-0.0864	0.1401	-0.0628	0.0284	-0.2163	0.1497	0.4052	-0.3081	0.1749	-0.0097	-0.0257	-0.1295	0.0001	0.8486	0.3432	0.2681	0.6376	0.2097	0.9025	6.8619	49.8949	-0.8499
8	0.7099	0.7258	0.2714	0.7604	0.2694	0.1117	0.6656	-0.4722	-0.262	0.7377	0.1411	-0.3662	-0.1298	-0.0442	0.0805	0.8723	0.3759	0.2801	0.9375	0.1197	1.5029	-0.2977	42.6935	20.4341
9	0.4768	0.1303	-0.114	1.2097	0.8056	1.4463	0.0831	-0.2566	0.1186	-0.1485	0.0743	0.426	-0.87	0.2711	-0.0302	0.2969	-0.0235	0.1032	0.4334	-0.0409	0.0361	8.9704	18.6655	30.8252
10	0.1832	-0.1322	0.2241	0.533	-0.8359	1.2793	-0.0016	0.0297	-0.2336	-0.1416	-0.1425	0.012	0.4919	0.5814	-0.3045	-0.1489	0.5956	-0.1209	0.221	0.0388	0.2935	16.9888	5.9014	16.6245
11	0.5289	0.4272	-0.645	0.3423	-0.5053	1.4503	-0.3115	-0.0936	-0.6905	-0.0874	0.3027	0.1902	0.8707	-0.6461	-0.034	0.3378	0.0175	-0.0503	0.3519	0.1288	0.329	7.895	3.4287	13.432
12	1.0657	0.3239	-0.7406	0.2994	0.0845	1.0009	-0.1221	0.158	0.0276	-0.0893	0.3091	0.4782	-0.1819	-0.5678	0.0963	0.4282	0.0411	-0.0027	0.2562	0.019	0.3208	2.8658	10.0025	17.9201
13	0.7516	-0.1658	-0.5401	0.589	0.0717	0.6436	0.1777	-0.114	0.8911	-0.6146	-0.32	0.2685	-0.4854	0.5508	-0.0165	0.3046	-0.0636	-0.0206	0.3966	-0.0629	0.5	8.7356	23.1396	28.8653
14	2.7761	2.2957	1.441	2.2901	0.9915	1.152	-0.045	-0.0869	-0.7931	-0.2632	0.5859	-0.7131	0.5174	0.6432	0.6882	0.2359	0.0336	0.1695	0.7126	0.0616	0.2428	21.1778	5.1046	30.0158
15	0.2754	-0.2352	0.2662	0.7654	-0.097	0.2903	-0.1707	0.1818	0.1563	-0.2618	0.3335	-0.5586	-0.1289	0.8362	-0.0331	0.4145	0.0716	0.0057	0.8478	-0.1244	0.2565	22.7837	14.1542	18.4663
16	0.0968	-0.0175	-0.1689	0.3373	-0.0335	0.3047	-0.1824	0.256	0.3198	-0.3352	-0.0105	-0.9411	0.2521	0.6322	-0	0.5256	0.0064	0.0214	1.2619	0.1699	0.438	30.3666	12.9137	26.2956
17	0.9192	-0.8908	0.4294	1.7474	0.1928	0.6205	-0.2319	0.1952	0.2909	-0.2963	0.0147	-0.3146	-0.4419	0.5938	-0.0884	0.3342	-0.16	-0.0435	1.0543	-0.036	0.1984	27.8889	15.3392	35.0999
18	0.0674	0.026	0.077	0.0991	0.0751	0.1128	-0.1882	-0.7469	0.4541	0.1077	0.4563	-0.3697	-0.9621	0.4202	0.0001	0.772	-0.2503	-0.0071	1.0479	-0.1236	0.657	22.4114	28.0865	36.7486
19	0.0577	-0.064	0.0049	0.2711	-0.0497	0.0118	0.1029	-0.3394	-0.3074	0.3021	-0.3539	0.4955	0.0891	-0.0157	-0.0074	0.8879	0.0497	-0.0237	1.8224	-0.0971	0.6412	27.2161	17.7714	50.808
20	0.4422	0.2406	0.2742	1.4764	0.2285	0.1822	-0.176	-0.6334	0.035	-0.0171	0.0523	0.1049	0.0529	0.1709	-0.1306	0.4424	-0.0122	-0.0461	1.0775	0.0428	-0.0028	19.923	9.576	42.3941
21	0.5473	-0.4366	0.7122	0.5985	-0.4139	1.0216	-0.7324	0.5092	0.0376	-0.7364	-0.3986	0.2949	-0.4401	0.2878	-0.1789	0.6496	-0.0357	-0.027	1.1607	-0.2071	0.6223	42.4162	26.1513	-14.9233
22	0.0093	0.0071	0.0144	0.2766	-0.1603	0.1342	-0.1003	0.4097	0.0631	-0.5027	0.1954	-1.2408	-0.2118	0.5359	0.0015	0.6421	0.1265	0.0886	0.8379	0.0181	0.6823	38.312	18.0747	-15.0387
23	0.3163	0.1791	-0.1317	0.42	-0.1684	0.1132	-0.3908	1.2591	0.2968	-0.6942	-0.1046	-0.0891	-0.7049	-0.4522	-0.0115	1.0795	0.1214	-0.2337	0.7304	0.0002	0.5317	23.6431	22.0544	-19.325
24	1.0015	-0.0355	-0.0281	0.6679	-0.0164	0.4176	-0.0345	0.0057	-0.06	-0.34	-0.1243	-0.1398	0.1836	0.1449	-0.0888	0.2571	0.4167	-0.1479	-0.1457	0.0792	0.198	36.1602	21.1943	-5.6975
25	0.6491	-0.227	-0.1	0.1338	0.0983	0.505	-0.0505	0.2144	0.2457	0.539	0.093	0.3276	0.0989	0.073	0.2079	0.5129	0.2559	0.0516	-0.0854	0.2034	0.4285	29.5032	22.0621	-9.3152
26	1.0035	-0.0857	-0.0579	0.0396	-0.0027	0.6208	-0.2143	-0.2825	0.5497	-0.2451	0.0938	0.4782	-0.5856	-0.546	0.0828	0.2682	0.2528	0.0611	0.2185	0.1693	0.479	21.1193	23.5886	-5.9661
27	0.3009	0.0308	-0.1318	0.3022	0.111	0.4572	-0.2207	-0.3106	-0.2911	0.7505	0.14	0.306	0.0155	-0.019	-0.042	0.2364	0.018	-0.027	0.1135	0.0166	0.408	25.441	15.0166	0.6705
28	0.3993	-0.3508	0.313	0.3065	-0.2748	0.2465	-0.0249	0.1491	-0.2899	-0.2278	0.3482	0.1207	0.1667	-0.0721	0.1586	0.6863	-0.1527	-0.2702	0.5868	-0.2708	0.6905	20.3225	7.8372	-15.3234
29	0.0096	-0.0103	0.0324	0.022	-0.0559	0.333	0.4125	0.6948	-0.8554	-0.555	-0.1858	-0.5457	0.2513	0.6228	0.0045	0.7435	-0.0643	0.1277	1.0497	-0.2034	0.7234	45.0072	16.4872	-19.9245
30	0.1215	0.0144	0.0654	0.0832	-0.117	0.2269	0.0503	0.0993	-0.0478	-0.1024	-0.1701	-0.2431	-0.1119	0.3864	0.0801	0.384	0.1709	0.1114	0.3311	0.3868	0.254	50.9079	41.3525	-11.7569
31	1.965	0.0524	0.1484	0.3187	0.1574	0.773	-0.1147	0.162	0.6536	-0.068	0.117	0.1223	-0.5742	-0.2531	-0.2729	0.5775	0.2771	-0.0518	0.0887	0.4357	0.3412	39.3901	51.1019	-3.445
32	0.8466	0.9748	0.0273	1.5017	0.6551	1.0442	-0.3647	0.2743	0.7687	-0.5179	-0.1318	-0.054	-0.7009	0.1224	-2.3122	0.8891	0.0373	-0.1896	0.5455	0.4584	0.9903	36.4767	54.2335	-12.4234
33	1.4101	-0.0868	0.1369	0.7846	-0.6511	0.7529	0.0139	0.5743	0.0947	-0.5615	0.0489	0.0973	0.0454	0.0464	0.0717	0.1491	-0.2103	0.3957	-0.1254	0.7837	-0.1898	49.4201	41.0178	-11.2265
34	0.331	0.1254	0.0904	1.0127	0.441	0.1982	-0.1429	-0.1739	0.0872	0.0305	0.1379	0.4643	-0.3848	-0.2407	-0.2108	0.4243	0.4204	0.1698	0.0183	0.3747	0.4704	43.1796	45.6389	2.7528
35	0.9183	-0.1358	-0.6746	0.3256	-0.3287	1.0949	0.1311	0.0034	0.4055	-0.0124	-0.0396	-0.0854	-0.3847	0.0777	0.3499	0.2793	-0.0231	0.1547	-0.1851	0.5692	0.4065	48.9854	43.1019	9.4217
36	3.4506	-3.175	1.94	2.9199	-1.783	1.091	-0.465	-0.3884	0.5682	0.694	0.0058	-0.7275	-0.3729	0.4272	-0.2514	0.3619	0.0488	0.0241	0.2237	0.0942	0.2336	57.1138	39.6749	7.387
37	2.2361	1.5572	0.2249	1.1015	0.1134	0.1199	-0.2993	-0.0016	-0.297	-0.338	0.264	-0.3108	-0.1478	-0.0301	-0.0632	0.3916	0.1142	0.0051	0.0975	0.0268	0.306	58.5108	27.8032	0.9198
38	0.0464	0.0425	-0.0382	0.1928	0.0862	0.1279	-0.1379	0.8724	-0.2147	0.0909	-0.3223	-0.1744	-0.2844	0.2049	-0.0005	0.5229	0.1615	0.0866	1.1207	0.0641	1.0937	73.1045	37.4494	5.9347
39	0.6434	-0.1905	-1.2397	0.0566	0.3668	2.3918	-0.3536	-0.8614	0.0495	0.1048	-0.2678	-0.2371	-0.1525	0.8072	-0.1488	0.2299	-0.1663	-0.1212	0.6123	0.1104	0.7359	68.4748	42.3323	8.7977
40	0.0682	-0.0169	0.0502	0.0757	-0.0027	0.0361	0.417	0.4467	0.2638	-0.426	-0.3	-0.3057	-0.2123	0.2733	-0.0028	0.7363	-0.0797	0.0859	0.5555	0.2256	0.8329	62.657	47.9465	-6.2237
41	0.0762	0.0386	0.0321	0.1573	-0.1456	0.2668	0.0676	-0.1467	-0.0274	-0.7082	0.3469	-0.4488	-0.5404	-0.4841	0.0052	1.2363	-0.4097	0.0353	1.4367	0.3009	1.0279	69.8639	14.9792	48.9891
42	0.1284	-0.0688	-0.035	0.1092	-0.0579	0.0929	-0.2137	-0.5152	-0.2037	0.4018	-0.114	-0.7759	0.2837	0.5739	0.0008	1.1095	0.1351	-0.2634	1.6709	0.5021	1.2493	73.6724	-0.4307	54.8673
43	1.8472	0.7278	0.584	0.3465	0.2081	0.202	0.1143	-1.0869	1.121	0.6702	-0.098	-0.0244	-1.1992	0.0874	0.0932	0.74	0.0638	0.0337	1.1624	-0.006	0.5734	60.6513	12.4178	49.5837
44	0.526	-0.2356	-0.4454	0.6487	-0.1329	0.5689	0.2857	-0.7363	0.3244	0.0102	-0.6735	0.0559	0.7738	-0.7857	-0.0493	0.5551	-0.1171	0.0191	1.2178	-0.0762	0.4605	64.0477	5.4569	51.7021
45	0.1333	-0.0897	0.1511	0.2313	-0.0215	0.2161	-0.3198	-0.1854	-0.5343	-0.2801	-0.1544	0.0604	0.7675	-0.1969	-0.068	0.6339	0.0534	0.0217	1.2071	0.4301	0.6906	60.4839	-3.2715	53.7684
46	1.6089	1.0643	1.0541	0.8111	0.6422	0.7158	0.1768	-0.269	0.781	0.0922	-0.5692	0.6025	-0.3011	0.0483	-0.1429	0.5069	-0.1289	0.1366	1.3301	-0.0828	0.3752	52.9749	6.1065	58.7488
47	0.1164	-0.2851	-0.1261	1.0118	0.3771	0.15	-0.5622	-0.4328	0.0616	0.3913	0.0763	0.5224	-0.0925	0.2015	-0.0777	1.1416	-0.0791	-0.3478	1.426	0.178	0.7226	68.6516	1.7012	67.5067
48	0.0602	0.0291	0.0179	0.0889	-0.0113	0.2001	0.1894	-0.3894	0.164	-0.0914	0.3435	-0.0216	-0.2263	-0.1835	0.0133	0.8476	-0.3185	-0.1763	1.2047	-0.0894	0.7344	74.9652	22.501	49.9633
49	1.1017	-0.1509	-0.3777	0.1622	-0.0216	0.1682	-0.1136	-0.6257	0.1897	0.6772	-0.026	-0.3163	-0.2286	0.0953	-0.136	0.3773	0.02	-0.0821	0.2037	-0.008	0.2639	67.8589	17.6227	25.7064
50	0.374	-0.4213	0.314	1.1657	-0.2174	0.8481	0.1007	-0.0933	-0.458	-0.4612	0.2118	0.7233	0.2487	-0.2769	1.126	0.2172	-0.0157	-0.1358	0.2534	0.078	0.5603	59.676	3.1432	21.313
51	1.1586	0.6731	-0.1218	0.3947	-0.0622	0.0131	0.1181	0.1588	-0.8158	-0.1611	-0.0336	-0.8754	0.2277	0.5986	0.0032	0.4589	0.0593	0.0265	0.2725	-0.0486	0.3664	68.7025	-0.8783	20.138
52	0.2589	-0.1372	-0.1199	0.4812	-0.2463	0.2936	-0.1266	-0.2119	-0.0868	0.1811	-0.0021	-0.3465	-0.1118	0.2574	0.0016	0.4059	0.0016	-0.0906	0.1115	0.1336	0.3729	73.8744	5.7401	24.3861
53	1.9263	0.22	0.6873	0.4609	-0.1536	0.3663	-0.1704	-1.0981	-0.2564	0.3375	0.2581	-0.4685	0.0082	-0.2543	0.0317	0.3023	0.0278	-0.0922	0.3689	-0.0123	0.3633	68.3303	20.9662	32.399
54	0.4614	0.3467	0.198	1.4322	-0.3981	0.3458	0.3507	0.0786	-0.5392	-0.1479	-0.1106	0.9186	0.2956	-0.2279	0.6483	0.1314	-0.0279	0.0272	0.1568	-0.0727	0.4809	55.4613	15.0955	15.8098
55	0.6191	0.1631	0.2541	0.1162	-0.1491	0.7565	0.1982	-0.4109	-0.4466	0.6162	0.2102	0.2745	-0.4394	-0.6095	0.5395	0.4439	0.0249	0.0489	0.417	0.4491	0.6306	53.0897	8.7304	30.2578
56	0.2355	0.1592	-0.0072	0.4611	-0.0412	0.0039	-0.2502	-0.7622	-0.3457	0.415	0.4015	1.0699	0.4483	-1.0393	0.0059	0.4073	-0.0988	0.1302	0.6461	0.1523	0.8812	45.3194	15.9993	21.1515
57	2.3444	1.8708	1.6886	5.0194	2.2001	1.531	0.1409	-0.8392	0.1469	0.535	0.0588	0.4846	0.0802	-0.4413	0.2896	-0.019	0.0991	0.1005	0.3329	0.1063	0.4791	49.0544	23.973	23.118
58	0.7096	-0.2359	0.2878	0.6261	-0.6528	0.6962	-0.4192	-1.0884	0.1291	1.0111	0.087	-0.1126	-0.8087	0.0846	-0.0884	1.0123	0.2381	0.1872	0.6824	-0.0384	0.5606	54.6452	29.7608	34.6745
59	2.177	-1.2399	1.0984	1.0916	-1.2467	1.5617	-0.1005	-0.396	-0.2648	0.0663	0.3889	0.5428	-0.2803	0.1387	0.3486	0.7185	0.0862	0.1638	0.2862	-0.1557	0.5996	50.71	39.4989	19.8665
60	0.9485	-0.1523	-0.051	0.0335	0.0169	0.8908	0.0699	-0.1378	0.1714	-0.5135	0.3371	-0.3435	-0.2216	0.1304	0.1443	0.3215	-0.0412	-0.0508	0.1188	0.1025	0.5777	57.4552	28.1767	14.7669
61	0.0249	-0.0427	0.0132	0.0855	-0.0415	0.0375	0.2812	-0.2368	-0.0571	-0.0345	0.2759	-0.1411	0.6058	-0.5618	0.0091	0.8704	-0.2329	0.0423	1.2183	0.2567	1.5979	38.7959	-20.6302	44.5152
62	0.2683	-0.1087	-0.1181	0.2106	-0.0955	0.1769	-0.57	0.1559	-0.6548	0.087	-0.3448	-0.7492	0.3386	-0.1132	-0.0007	1.2377	0.2334	0.1232	1.55	0.7709	1.7063	53.8116	-24.7778	48.6445
63	0.4274	-0.0296	0.254	0.0032	-0.0317	0.5132	-0.3466	-0.421	-0.4574	-0.1524	0.3109	0.4406	0.8454	-0.5027	-0.2961	0.7029	-0.0766	-0.1434	0.8929	0.5651	0.8332	40.6658	-12.0942	43.1056
64	0.019	-0.0107	-0.0024	0.0104	0.0105	0.0178	-0.2701	0.0867	-0.2745	-0.2927	0.0792	-0.0827	0.2516	0.385	0.0055	1.6055	-0.0144	-0.1287	0.9614	-0.0447	1.2876	49.8552	-22.1797	28.7608
65	1.7113	-0.5015	-0.362	0.6637	0.1128	0.0817	-0.1855	-1.4312	-0.6093	0.4854	-0.1328	-0.5206	0.0705	0.2553	0.0211	0.8827	-0.0879	-0.2251	1.0871	0.5231	0.8404	48.0557	-11.7654	49.894
66	0.6276	0.1959	-0.313	0.2428	-0.257	0.2959	0.1647	0.0239	0.0851	-0.1535	0.1569	-0.1681	0.1588	-0.0367	0.0357	1.4222	-0.0303	0.1407	1.0616	-0.1453	1.1458	62.4743	-16.3604	47.3541
67	0.2126	0.0561	-0.0494	0.0885	-0.0816	0.1636	-0.2051	0.4827	-0.0094	-0.6201	0.1126	0.1937	-0.339	-0.4984	0.0011	0.8999	-0.0368	-0.01	0.5991	0.2149	0.7162	50.4315	-7.1946	36.4526
68	0.7197	0.9916	0.642	2.6758	2.5593	2.7025	0.4829	0.359	-0.4765	-0.3985	0.6264	-0.5295	0.1522	0.6482	0.5014	1.1035	0.2367	-0.3296	0.8728	0.0619	1.2462	55.9515	-24.6074	35.3628
69	0.183	0.0829	-0.0863	0.2297	0.0153	0.0424	0.1785	0.065	0.9064	-0.0433	-0.1018	-0.1722	0.1549	0.126	0.0076	1.1871	-0.2448	0.0671	1.1467	0.5073	1.3013	29.2753	-26.5572	44.6027
70	0.1804	-0.1836	0.2123	0.1907	-0.2286	0.228	0.1141	-0.6154	-0.1935	0.513	0.3381	0.4097	-0.0326	-0.9699	3.4333	0.8327	0.0428	-0.1549	2.0342	0.7634	0.2084	32.7343	-4.2648	67.4476
71	0.0024	0	-0.0097	0.0634	0.0776	0.129	0.0114	-0.044	-0.0022	0.1198	0.3268	0.3349	0.182	-0.4321	0.734	1.022	0.2806	0.133	1.9826	0.7639	0.7386	39.0905	-6.0133	76.8425
72	0.1338	0.2424	0.2089	0.4426	0.3419	0.6306	0.2647	-0.2491	-0.3084	0.3093	0.4115	0.5362	0.4522	-0.8624	1.9695	0.7806	-0.0028	-0.0776	1.8744	0.7265	1.0796	37.334	-13.6414	71.9454
73	1.9306	-0.0319	-0.5996	0.9495	0.4973	1.4682	0.0093	-0.7602	-0.764	0.4613	-0.2379	-0.2082	0.5335	0.2871	-0.3624	0.7816	-0.1541	-0.0392	1.4835	1.1452	0.905	25.66	-13.9854	57.57
74	0.4872	0.1606	0.1552	1.9464	-0.6564	0.3165	0.0248	-0.6166	0.0661	0.8624	0.0193	0.1235	-0.2965	-0.6325	-0.4268	0.7297	-0.0138	-0.1194	2.1091	0.1242	0.2701	27.8521	4.8889	66.7269
75	0.0426	-0.0836	-0.0508	0.2162	-0.0725	0.5441	-0.0091	0.0378	0.0393	0.2822	-0.0481	0.0241	-0.274	-0.2727	1.269	0.6519	-0.0752	-0.0652	1.8178	0.3552	0.2565	30.5259	7.4025	57.5417
76	0.7985	-0.171	0.0077	0.1345	0.1141	0.2856	-0.3964	-0.5268	0.2881	0.4124	0.1923	-0.1075	0.1613	-0.3311	-0.006	0.5355	-0.0664	-0.0774	1.3559	0.209	0.3454	19.7106	6.7805	56.3525
77	4.4228	0.6744	-2.527	0.1081	-0.3171	2.0672	-0.3965	-0.2629	-0.8895	0.2441	0.351	0.3894	0.2115	-0.6704	-0.1936	0.5034	-0.1744	-0.0514	1.3239	0.6066	0.5895	18.2789	-3.5695	47.0533
78	0.0082	0.1157	0.0881	1.6952	1.3006	0.9973	0.238	-0.3041	-0.2834	0.5403	0.2024	0.0609	0.1609	0.0391	-0.0034	0.5273	0.0046	-0.0931	1.8765	0.3176	1.2114	3.803	4.7355	54.3268
79	0.2781	0.268	0.6092	0.26	0.5879	1.334	-0.3564	-0.3737	0.4077	0.1438	-0.2403	0.636	-0.5819	0.4807	-0.0597	0.8421	0.3417	0.0646	2.0124	0.2333	0.8148	9.4489	6.489	60.5416
80	0.0288	-0.1074	-0.064	0.3851	0.229	0.1359	0.1602	0.2492	0.24	0.0217	-0.2472	0.1265	-0.1894	-0.4511	-0.1202	1.0354	0.3227	0.0315	2.1345	0.6035	0.9393	15.9037	-5.4403	70.8312

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 31:44)
2	X-RAY DIFFRACTION	2	(chain A and resid 45:57)
3	X-RAY DIFFRACTION	3	(chain A and resid 58:85)
4	X-RAY DIFFRACTION	4	(chain A and resid 86:121)
5	X-RAY DIFFRACTION	5	(chain A and resid 122:148)
6	X-RAY DIFFRACTION	6	(chain A and resid 149:170)
7	X-RAY DIFFRACTION	7	(chain A and resid 171:186)
8	X-RAY DIFFRACTION	8	(chain A and resid 187:206)
9	X-RAY DIFFRACTION	9	(chain A and resid 207:230)
10	X-RAY DIFFRACTION	10	(chain A and resid 231:256)
11	X-RAY DIFFRACTION	11	(chain A and resid 257:279)
12	X-RAY DIFFRACTION	12	(chain A and resid 280:293)
13	X-RAY DIFFRACTION	13	(chain A and resid 294:320)
14	X-RAY DIFFRACTION	14	(chain A and resid 321:339)
15	X-RAY DIFFRACTION	15	(chain A and resid 340:351)
16	X-RAY DIFFRACTION	16	(chain A and resid 352:368)
17	X-RAY DIFFRACTION	17	(chain A and resid 369:379)
18	X-RAY DIFFRACTION	18	(chain A and resid 380:403)
19	X-RAY DIFFRACTION	19	(chain A and resid 404:414)
20	X-RAY DIFFRACTION	20	(chain A and resid 415:432)
21	X-RAY DIFFRACTION	21	(chain B and resid 29:34)
22	X-RAY DIFFRACTION	22	(chain B and resid 35:42)
23	X-RAY DIFFRACTION	23	(chain B and resid 43:57)
24	X-RAY DIFFRACTION	24	(chain B and resid 58:85)
25	X-RAY DIFFRACTION	25	(chain B and resid 86:120)
26	X-RAY DIFFRACTION	26	(chain B and resid 121:148)
27	X-RAY DIFFRACTION	27	(chain B and resid 149:171)
28	X-RAY DIFFRACTION	28	(chain B and resid 172:184)
29	X-RAY DIFFRACTION	29	(chain B and resid 185:210)
30	X-RAY DIFFRACTION	30	(chain B and resid 211:230)
31	X-RAY DIFFRACTION	31	(chain B and resid 231:256)
32	X-RAY DIFFRACTION	32	(chain B and resid 257:279)
33	X-RAY DIFFRACTION	33	(chain B and resid 280:333)
34	X-RAY DIFFRACTION	34	(chain B and resid 334:351)
35	X-RAY DIFFRACTION	35	(chain B and resid 352:369)
36	X-RAY DIFFRACTION	36	(chain B and resid 370:379)
37	X-RAY DIFFRACTION	37	(chain B and resid 380:403)
38	X-RAY DIFFRACTION	38	(chain B and resid 404:413)
39	X-RAY DIFFRACTION	39	(chain B and resid 414:421)
40	X-RAY DIFFRACTION	40	(chain B and resid 422:434)
41	X-RAY DIFFRACTION	41	(chain C and resid 30:42)
42	X-RAY DIFFRACTION	42	(chain C and resid 43:58)
43	X-RAY DIFFRACTION	43	(chain C and resid 59:85)
44	X-RAY DIFFRACTION	44	(chain C and resid 86:121)
45	X-RAY DIFFRACTION	45	(chain C and resid 122:148)
46	X-RAY DIFFRACTION	46	(chain C and resid 149:168)
47	X-RAY DIFFRACTION	47	(chain C and resid 169:186)
48	X-RAY DIFFRACTION	48	(chain C and resid 187:210)
49	X-RAY DIFFRACTION	49	(chain C and resid 211:230)
50	X-RAY DIFFRACTION	50	(chain C and resid 231:256)
51	X-RAY DIFFRACTION	51	(chain C and resid 257:279)
52	X-RAY DIFFRACTION	52	(chain C and resid 280:293)
53	X-RAY DIFFRACTION	53	(chain C and resid 294:320)
54	X-RAY DIFFRACTION	54	(chain C and resid 321:340)
55	X-RAY DIFFRACTION	55	(chain C and resid 341:355)
56	X-RAY DIFFRACTION	56	(chain C and resid 356:368)
57	X-RAY DIFFRACTION	57	(chain C and resid 369:379)
58	X-RAY DIFFRACTION	58	(chain C and resid 380:402)
59	X-RAY DIFFRACTION	59	(chain C and resid 403:414)
60	X-RAY DIFFRACTION	60	(chain C and resid 415:433)
61	X-RAY DIFFRACTION	61	(chain D and resid 33:43)
62	X-RAY DIFFRACTION	62	(chain D and resid 44:57)
63	X-RAY DIFFRACTION	63	(chain D and resid 58:85)
64	X-RAY DIFFRACTION	64	(chain D and resid 86:95)
65	X-RAY DIFFRACTION	65	(chain D and resid 96:128)
66	X-RAY DIFFRACTION	66	(chain D and resid 129:144)
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72	X-RAY DIFFRACTION	72	(chain D and resid 278:293)
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79	X-RAY DIFFRACTION	79	(chain D and resid 414:426)
80	X-RAY DIFFRACTION	80	(chain D and resid 427:433)

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