PDB-3bg7: Pyranose 2-oxidase from Trametes multicolor, L537G mutant

ID or keywords:

Entry

Database: PDB / ID: 3bg7

Title

Pyranose 2-oxidase from Trametes multicolor, L537G mutant

Components

Pyranose oxidase

Keywords

OXIDOREDUCTASE / GMC OXIDOREDUCTASE / L537G MUTANT / ROSSMANFOLD / PHBH FOLD / HOMOTETRAMER / 8-ALPHA-(N3) HISTIDYL FLAVINYLATION

Function / homology

Function and homology information

pyranose oxidase / pyranose oxidase activity / flavin adenine dinucleotide binding / periplasmic space
Similarity search - Function

Biological species

Trametes multicolor (fungus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

FOURIER SYNTHESIS / Resolution: 2.1 Å

Authors

Norberg, P. / Tan, T.C. / Divne, C.

Citation

Journal: Febs J. / Year: 2009
Title: Improving thermostability and catalytic activity of pyranose 2-oxidase from Trametes multicolor by rational and semi-rational design
Authors: Spadiut, O. / Leitner, C. / Salaheddin, C. / Varga, B. / Vertessy, B.G. / Tan, T.C. / Divne, C. / Haltrich, D.

History

Deposition	Nov 26, 2007	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Dec 2, 2008	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Oct 25, 2017	Group: Data collection / Refinement description / Category: diffrn_source / software / Item: _diffrn_source.pdbx_synchrotron_site / _software.name
Revision 1.3	Nov 10, 2021	Group: Database references / Derived calculations Category: database_2 / struct_conn ...database_2 / 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
Revision 1.4	Nov 1, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	3bg7.cif.gz	936.4 KB	Display	PDBx/mmCIF format
PDB format	pdb3bg7.ent.gz	779 KB	Display	PDB format
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Validation report

Summary document	3bg7_validation.pdf.gz	2.4 MB	Display	wwPDB validaton report
Full document	3bg7_full_validation.pdf.gz	2.5 MB	Display
Data in XML	3bg7_validation.xml.gz	185.2 KB	Display
Data in CIF	3bg7_validation.cif.gz	253.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bg/3bg7 ftp://data.pdbj.org/pub/pdb/validation_reports/bg/3bg7	HTTPS FTP

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Related structure data

Related structure data	3bg6C 3blyC 2igoS 1tt0 2igk 2igm 2ign S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2igk-2 2f6c-1 3k4c-d 3k4m-2 2igo-2 3bg6-2 2ign-2 3lsk-d 4mop-d 4mog-1 3k4b-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	#77 - May 2006 Glucose Oxidase similarity (2)

Deposited unit

A: Pyranose oxidase

B: Pyranose oxidase

C: Pyranose oxidase

D: Pyranose oxidase

E: Pyranose oxidase

F: Pyranose oxidase

G: Pyranose oxidase

H: Pyranose oxidase

hetero molecules

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

1

A: Pyranose oxidase

B: Pyranose oxidase

C: Pyranose oxidase

D: Pyranose oxidase

hetero molecules

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

2

E: Pyranose oxidase

F: Pyranose oxidase

G: Pyranose oxidase

H: Pyranose oxidase

hetero molecules

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

Unit cell

Length a, b, c (Å)	168.540, 103.180, 169.340
Angle α, β, γ (deg.)	90.00, 106.45, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Pyranose oxidase / Pyranose 2-oxidase Mass: 69357.688 Da / Num. of mol.: 8 / Mutation: L537G Source method: isolated from a genetically manipulated source Source: (gene. exp.) Trametes multicolor (fungus) / Gene: p2o / Plasmid: pET21(d+) / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q7ZA32, pyranose oxidase
#2: Chemical	ChemComp-FAD / FLAVIN-ADENINE DINUCLEOTIDE Mass: 785.550 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₇H₃₃N₉O₁₅P₂ / Comment: FAD*YM
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1857 / 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: 2.55 Å³/Da / Density % sol: 51.67 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 5.2 Details: 12-14(w/v)% monomethylether PEG 2000, 0.1M Mes, 50mM MgCl2, 25% glycerol, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: MAX II / Beamline: I911-2 / Wavelength: 1.042 Å
Detector	Type: MAR CCD 165 mm / Detector: CCD / Date: Sep 26, 2006 / Details: MIRRORS
Radiation	Monochromator: BENT GERMANIUM CRYSTAL, HORIZONTALLY FOCUSING MIRRORS Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.042 Å / Relative weight: 1
Reflection	Resolution: 2.1→40 Å / Num. all: 321136 / Num. obs: 321136 / % possible obs: 99 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 4.4 % / R_sym value: 0.066 / Net I/σ(I): 17.2
Reflection shell	Resolution: 2.1→2.2 Å / Redundancy: 3.3 % / Mean I/σ(I) obs: 6.2 / Num. unique all: 39548 / R_sym value: 0.262 / % possible all: 94

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0019	refinement
MAR345		data collection
XDS		data reduction
XSCALE		data scaling
REFMAC		phasing

Refinement

Method to determine structure:

FOURIER SYNTHESIS
Starting model: PDB ENTRY 2IGO

2igo

Resolution: 2.1→29.72 Å / Cor.coef. F_o:F_c: 0.964 / Cor.coef. F_o:F_c free: 0.939 / SU B: 8.44 / SU ML: 0.112 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.16 / ESU R Free: 0.15 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20395	3262	1 %	RANDOM
R_work	0.15597	-	-	-
all	0.15645	317871	-	-
obs	0.15645	317871	99.07 %	-

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: 31.659 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.4 Å²	0 Å²	0 Å²
2-	-	0.47 Å²	0 Å²
3-	-	-	-0.07 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→29.72 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	36360	0	424	1857	38641

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.022	0.022	37757
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	25365
X-RAY DIFFRACTION	r_angle_refined_deg	1.863	1.96	51361
X-RAY DIFFRACTION	r_angle_other_deg	1.006	3	61783
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.09	5	4606
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.718	24.489	1800
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.768	15	6062
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.923	15	216
X-RAY DIFFRACTION	r_chiral_restr	0.14	0.2	5583
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	41993
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	7567
X-RAY DIFFRACTION	r_nbd_refined	0.221	0.2	7437
X-RAY DIFFRACTION	r_nbd_other	0.21	0.2	26846
X-RAY DIFFRACTION	r_nbtor_refined	0.186	0.2	18565
X-RAY DIFFRACTION	r_nbtor_other	0.094	0.2	19300
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.158	0.2	1814
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.263	0.2	4
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.146	0.2	11
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.19	0.2	23
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.146	0.2	9
X-RAY DIFFRACTION	r_mcbond_it	1.267	1.5	23648
X-RAY DIFFRACTION	r_mcbond_other	0.313	1.5	9239
X-RAY DIFFRACTION	r_mcangle_it	1.965	2	37481
X-RAY DIFFRACTION	r_scbond_it	3.013	3	16057
X-RAY DIFFRACTION	r_scangle_it	4.507	4.5	13880

LS refinement shell

Resolution: 2.1→2.213 Å / Total num. of bins used: 10

	R_factor	Num. reflection	% reflection
R_free	0.257	433	-
R_work	0.205	44021	-
obs	-	-	94.64 %

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	1.6484	-0.9325	-0.2721	1.862	0.4671	2.6461	-0.1616	-0.1395	-0.135	0.1193	0.0598	0.1999	0.0885	-0.1718	0.1018	-0.0727	0.0324	0.0092	-0.073	-0.0232	-0.0466	-17.766	17.734	105.409
2	1.06	-0.6999	-0.0219	1.7004	-0.3496	1.0822	0.0606	-0.0199	-0.0079	-0.0559	-0.032	0.2408	-0.0106	-0.0957	-0.0286	-0.0982	0.0208	-0.03	-0.1038	-0.0425	-0.0531	-17.226	21.459	96.123
3	1.9026	-0.2077	-0.3837	0.7072	0.1547	0.6159	-0.088	-0.0571	0.1441	0.0874	0.0681	-0.0281	-0.0898	-0.0239	0.0199	-0.0449	0.0536	-0.0176	-0.0962	-0.0577	-0.0378	-9.082	30.78	103.794
4	1.5761	-0.3595	0.2665	0.5439	-0.0751	0.6525	-0.0432	-0.1369	0.0649	0.1366	0.0975	-0.0563	0.0092	0.0286	-0.0543	-0.03	0.0433	-0.0275	-0.0683	-0.0638	-0.1107	8.234	17.766	112.032
5	0.6074	-0.1782	0.2182	1.0107	0.0246	0.4238	-0.0178	-0.0222	0.0601	0.1593	0.0518	-0.1917	0.0386	0.0487	-0.034	-0.0533	0.0396	-0.0245	-0.085	-0.0701	-0.0831	17.614	10.355	102.52
6	0.1692	0.2885	-0.4464	1.7359	-0.1626	1.4663	-0.0374	0.1397	-0.0671	0.1008	0.0367	-0.0674	0.0122	0.1108	0.0007	-0.0232	0.0412	-0.0252	-0.057	-0.0295	-0.0295	-0.076	0.244	102.616
7	0.5113	-0.2416	-0.303	0.9219	0.8717	0.8366	-0.0174	-0.0164	0.04	-0.0835	0.0581	-0.0253	0.0412	0.0393	-0.0407	-0.0039	-0.008	0.0065	-0.0775	-0.0056	-0.0433	2.463	11.46	73.874
8	2.8122	0.6488	0.888	1.2847	-0.1798	1.6848	0.0121	-0.1434	0.1834	0.2023	0.1083	0.212	0.1697	-0.1077	-0.1204	-0.0121	-0.0055	0.0388	-0.0727	0.0306	-0.0992	-14.167	-20.601	108.069
9	0.8381	-0.3242	0.1956	1.7402	-0.7069	0.56	-0.0269	-0.1076	-0.0193	0.2537	0.0137	-0.0275	-0.0006	-0.0667	0.0133	0.0315	-0.0132	-0.0037	-0.0903	0.0174	-0.1502	-4.808	-23.863	109.824
10	0.7471	-0.124	-0.2429	1.1411	0.1157	1.2105	0.0051	-0.024	-0.1201	0.0131	0.0559	0.0638	0.2359	-0.0666	-0.061	0.0227	-0.0478	-0.0151	-0.1096	0.0375	-0.088	-9.664	-33.105	99.61
11	0.9534	-0.1339	0.0398	0.4466	-0.1568	1.2994	-0.0431	0.0422	-0.0778	-0.0272	0.0922	0.1229	0.0522	-0.1635	-0.0491	-0.0363	-0.0598	-0.0362	-0.1061	0.0158	-0.0753	-13.729	-19.676	81.24
12	0.5673	-0.1068	0.0405	0.6377	-0.6008	0.9737	-0.0085	0.0826	0.0779	-0.0131	0.074	0.0465	0.0419	-0.0668	-0.0655	-0.0485	-0.028	-0.0162	-0.1073	0.0046	-0.0719	-2.54	-11.457	74.945
13	3.1035	-0.5386	0.2986	2.1683	0.1302	0.0447	0.0529	0.0278	0.1641	-0.0955	-0.0599	0.1136	-0.0823	0.1636	0.007	0.0012	-0.0029	-0.0228	-0.0949	-0.0027	-0.0596	-7.83	-2.157	92.395
14	1.4206	1.3438	0.0956	1.3768	-0.0487	0.1895	-0.0456	-0.0796	0.0398	-0.0284	0.0934	-0.1744	0.1039	0.01	-0.0478	-0.0278	0.0383	-0.0188	-0.07	-0.046	-0.0374	21.02	-12.177	96.986
15	1.7542	0.0633	0.2594	1.9046	-0.6684	1.1095	-0.0452	0.3396	0.1304	-0.2977	-0.0927	-0.1457	0.1666	0.3992	0.1378	-0.1712	0.1085	0.0562	0.1118	-0.0217	-0.0552	64.08	-1.404	69.38
16	1.5446	-0.0264	0.6533	0.9516	-0.5034	1.0899	0.0904	0.1583	-0.1587	-0.1289	-0.0392	-0.2	0.2568	0.347	-0.0512	-0.1476	0.1236	0.016	0.0161	-0.073	-0.04	61.316	-8.88	75.551
17	2.541	-0.6018	-0.3711	1.205	0.1704	1.5136	0.0007	-0.0279	0.15	0.1001	-0.0392	-0.252	0.0962	0.2861	0.0385	-0.1947	0.0571	-0.0387	0.0275	-0.037	-0.0082	65.27	1.751	84.797
18	1.4246	-0.4738	-0.1579	1.4843	-0.1488	1.0089	0.0079	-0.0057	0.2995	-0.0359	-0.069	-0.2293	-0.1015	0.2268	0.0611	-0.17	-0.0495	-0.0145	-0.0481	-0.0238	-0.0023	50.527	19.047	80.318
19	0.6846	-0.2247	0.2111	0.7933	-0.2176	0.5998	-0.0697	0.0275	0.1708	-0.0031	0.0591	-0.0405	-0.0581	0.0976	0.0106	-0.1278	-0.0184	-0.0266	-0.064	-0.0335	-0.0276	35.476	17.053	81.867
20	1.8112	0.4111	1.137	0.4489	-0.5714	2.6485	-0.0555	0.1008	0.0689	-0.0143	-0.051	0.0231	0.0121	-0.0443	0.1066	-0.0709	0.0252	0.0079	0.0049	-0.0319	-0.0254	41.136	7.298	64.754
21	1.946	0.8225	0.5132	0.4862	-0.0304	0.7223	-0.0025	-0.0582	-0.0045	0.041	0.0442	-0.01	0.1489	0.0247	-0.0417	-0.0505	0.0506	-0.0067	-0.0495	-0.0333	-0.0636	32.007	-14.998	84.126
22	0.8552	-0.6049	-0.3851	1.6485	-0.2913	3.1549	-0.0557	0.1233	0.0824	-0.1493	0.0577	-0.1939	0.1427	0.4469	-0.002	-0.0686	-0.0206	0.0826	0.0408	0.0182	-0.1325	40.8	4.15	39.147
23	0.7964	-0.3155	0.5813	0.7885	-0.4191	1.8584	-0.0767	0.1574	0.1115	-0.1725	-0.0068	-0.1718	-0.141	0.1615	0.0835	-0.0355	-0.0568	0.0517	-0.0462	0.0319	-0.1346	33.794	11.22	40.433
24	0.8436	0.289	0.1002	1.2832	-0.4742	1.2322	-0.0607	0.1567	-0.0034	-0.318	0.0686	-0.0094	0.1717	0.045	-0.0079	0.044	-0.033	0.0264	-0.0309	0.0067	-0.1703	26.426	0.454	33.869
25	0.7964	0.1304	-0.0104	1.2061	-0.4186	1.0705	-0.0408	0.1275	-0.0544	-0.2232	0.0076	-0.1012	0.3049	0.0985	0.0332	0.0284	0.0307	0.0469	-0.0667	-0.0613	-0.1596	27.767	-17.354	48.567
26	0.3442	-0.2209	0.0947	0.8939	-0.3225	0.9388	-0.0379	0.0527	-0.0282	-0.0568	0.069	-0.0384	0.2136	0.0437	-0.0311	-0.0156	0.0116	0.0097	-0.0699	-0.0363	-0.1297	22.32	-16.224	62.752
27	1.8962	-0.6686	-0.1335	0.2555	0.2971	3.1668	0.0124	-0.2113	-0.0101	0.0616	-0.002	-0.0473	0.1257	0.1748	-0.0104	-0.038	0.0151	-0.0007	-0.014	-0.0381	-0.0756	39.711	-5.467	62.18
28	0.0322	-0.1055	-0.0661	0.4224	0.5785	1.8452	-0.0861	0.0156	0.081	-0.0583	0.0612	-0.0242	-0.0502	-0.0825	0.0249	-0.068	-0.008	0.0046	-0.0271	-0.0096	-0.0462	17.525	15.465	66.86
29	1.4622	-0.3812	0.1781	2.0699	-0.436	0.6773	-0.1274	0.1478	0.1391	-0.2827	-0.0054	-0.1768	0.1192	0.3894	0.1328	0.0363	-0.0862	0.0977	0.0191	0.044	-0.1964	151.245	107.554	-38.019
30	0.9827	-0.5529	0.6851	1.089	-0.3431	1.9863	-0.0871	0.1598	0.1465	-0.1789	0.0053	-0.1457	-0.2159	0.1805	0.0818	0.0375	-0.1184	0.0763	-0.0742	0.0483	-0.1793	144.01	114.449	-37.085
31	1.1219	0.378	-0.5631	1.4457	-0.7259	1.9401	-0.0565	0.1688	-0.0057	-0.3288	0.0117	-0.0205	0.1742	0.0947	0.0448	0.128	-0.0641	0.0366	-0.0609	0.0235	-0.2267	137.284	103.546	-44.076
32	1.151	0.2447	-0.1968	1.3771	-0.6853	1.2531	-0.0163	0.1722	-0.0755	-0.2846	-0.0151	-0.0756	0.2438	0.079	0.0315	0.0653	-0.0037	0.0389	-0.0932	-0.0441	-0.1886	138.093	85.793	-29.357
33	0.4098	-0.3534	0.0484	1.0203	-0.3666	0.7552	-0.0475	0.0575	-0.0487	-0.1018	0.0917	-0.0161	0.1279	0.1078	-0.0442	0.008	-0.0134	0.0073	-0.0675	-0.0133	-0.1488	131.827	86.841	-15.577
34	1.1082	-0.4078	0.4857	0.4062	0.4807	1.9098	0.0376	-0.0784	-0.0532	0.0077	-0.0447	-0.1278	0.0842	0.0308	0.0071	0.018	-0.0271	0.0218	-0.0571	-0.0003	-0.0966	149.042	97.808	-15.025
35	0.1826	-0.1158	0.0557	0.5623	1.1391	2.8387	-0.0558	-0.002	0.0682	-0.1425	0.0474	0.0109	-0.1346	-0.1211	0.0084	-0.0141	-0.0505	-0.0133	-0.0527	0.0345	-0.0826	126.307	118.451	-11.677
36	4.2186	0.2558	0.4249	1.5974	0.1596	1.3994	-0.0894	0.1431	0.0098	-0.2418	0.0701	-0.2324	0.0128	0.2359	0.0193	-0.1529	0.0002	0.0831	0.0435	-0.0241	-0.0776	172.871	102.118	-6.294
37	1.8458	-0.2535	0.2297	0.7492	-0.2123	1.883	-0.0021	-0.0339	-0.1884	-0.1646	0.0559	-0.1987	0.2994	0.3981	-0.0538	-0.158	0.076	0.0534	-0.0013	-0.0451	-0.0568	169.884	94.629	-0.306
38	1.441	0.0005	-1.175	0.9494	0.3351	1.3898	-0.0461	-0.2019	0.0082	0.0037	0.059	-0.2507	-0.0081	0.3736	-0.0129	-0.1976	0.0048	-0.0044	0.0819	-0.0306	0.007	173.025	105.259	9.122
39	0.9964	-0.3572	-0.002	0.9436	-0.0622	1.0957	-0.0066	0.0167	0.2214	-0.0692	0.0297	-0.2148	-0.132	0.2267	-0.0231	-0.1163	-0.0973	0.0151	-0.0436	-0.0043	-0.0356	158.458	122.368	3.858
40	0.6204	-0.1716	0.0721	1.0334	-0.0988	0.3423	-0.0324	0.0321	0.0969	-0.0966	0.0733	-0.0235	-0.059	0.1324	-0.0409	-0.0866	-0.0529	-0.0045	-0.0392	0.009	-0.0878	143.398	120.173	4.409
41	2.4899	0.8854	1.2836	0.8833	-0.4586	2.1349	-0.0583	0.0191	0.1339	-0.0833	0.0494	0.0727	-0.2093	-0.0481	0.0089	-0.0031	-0.0345	0.0332	-0.0321	-0.001	-0.0724	150.107	110.572	-12.336
42	1.5719	0.9913	0.2543	1.3865	0.3938	0.407	0.0609	-0.0722	-0.043	0.0273	0.0234	-0.0816	0.1713	0.0124	-0.0843	-0.0471	0.0216	-0.0024	-0.0387	0.0133	-0.102	139.936	87.982	6.342
43	3.4735	0.634	0.0809	2.2178	-1.356	1.7264	-0.0107	-0.2651	0.0927	0.1881	0.1058	0.3005	0.0533	-0.2216	-0.0951	-0.0455	-0.0434	0.0142	-0.0621	0.0612	-0.0739	92.307	82.272	27.439
44	0.9933	-0.1573	0.1948	1.7487	-0.4798	1.0649	-0.0149	-0.1353	-0.0684	0.1746	0.0097	0.0162	0.0867	-0.0863	0.0052	-0.0281	-0.0435	-0.0082	-0.1038	0.0682	-0.1113	101.559	79.056	29.819
45	1.4541	-0.1987	-0.2798	0.3197	0.0876	0.9887	0.0299	0.0014	-0.1955	-0.0366	0.0431	0.1582	0.2475	-0.0695	-0.073	0.017	-0.0909	-0.0277	-0.1345	0.0843	-0.0289	97.46	69.743	19.397
46	0.7862	0.0174	0.1301	0.6983	-0.1339	1.2234	-0.0204	0.0103	-0.0893	-0.0959	0.0926	0.1962	0.0798	-0.1834	-0.0723	-0.0671	-0.0731	-0.0797	-0.1053	0.0434	-0.0236	94.568	83.077	0.686
47	0.476	-0.1576	0.111	1.0433	-0.2345	0.9128	-0.0071	0.0473	0.0058	-0.1964	-0.0228	0.1459	0.0768	-0.0205	0.0298	-0.0634	-0.0605	-0.0547	-0.1295	0.0263	-0.0599	106.102	91.392	-4.889
48	1.3995	0.3575	-0.0721	2.4058	0.017	0.0946	-0.0638	-0.0467	0.2189	-0.2068	0.0761	0.0192	-0.0261	-0.0579	-0.0123	-0.0188	-0.0351	-0.0635	-0.094	0.0663	-0.0318	99.589	100.733	12.164
49	0.9592	1.1094	0.1605	1.6863	0.1473	0.0898	0.0102	0.0329	-0.0339	-0.0243	0.0512	-0.1549	0.0918	0.0162	-0.0613	-0.0192	0.0038	-0.0009	-0.0652	0.0128	-0.0642	128.177	90.771	18.446
50	2.6545	-0.0466	-0.3858	0.7763	0.3018	3.0048	-0.0538	-0.1573	-0.008	0.0454	0.0763	0.3847	0.0406	-0.2211	-0.0225	-0.1248	0.0547	0.0029	-0.0935	0.0403	0.0644	88.796	120.607	24.714
51	0.9731	-0.5768	0.1896	1.6816	-0.3903	1.2674	0.0048	-0.0514	0.0422	-0.1476	0.0326	0.3509	-0.0611	-0.1661	-0.0374	-0.1421	0.037	-0.0741	-0.1052	0.0051	0.0296	89.842	124.288	15.474
52	1.4699	0.2635	-0.1615	0.7837	-0.2691	0.7827	-0.0541	-0.0196	0.2081	0.0652	0.0465	0.2281	-0.1855	-0.0468	0.0076	-0.0664	0.0691	-0.0283	-0.116	-0.0153	0.043	97.496	133.637	23.646
53	1.4126	-0.0748	0.4019	0.347	-0.2596	0.8551	-0.0187	-0.1833	0.0575	0.1072	0.0569	0.0667	-0.0918	-0.0356	-0.0382	-0.036	0.023	-0.0055	-0.0877	-0.0333	-0.0887	114.326	120.646	32.764
54	0.4311	-0.2403	0.3023	0.6858	-0.4526	0.6263	0.0039	-0.0186	0.0477	-0.0284	-0.0498	-0.015	0.0371	0.0202	0.0459	-0.0531	0.0071	-0.0118	-0.0871	-0.004	-0.0706	124.162	113.329	23.708
55	1.2037	-0.2225	-0.5162	2.2244	0.0642	2.5271	0.0156	-0.0882	-0.0948	0.1089	0.034	-0.0292	0.1241	0.055	-0.0496	-0.0673	0.0063	-0.0365	-0.0784	0.0117	-0.0365	106.655	103.153	22.857
56	0.5432	-0.4648	-0.2436	1.3823	0.6536	0.3105	-0.0196	-0.04	0.0634	-0.239	0.0307	0.0425	-0.045	0.0829	-0.0111	-0.0069	-0.0221	-0.0447	-0.09	0.0217	-0.0524	110.92	114.47	-5.423
57	4.4696	-4.3965	1.0097	4.8798	-1.7874	1.3643	-0.0479	0.2031	0.0333	-0.2839	0.0305	-0.1391	-0.2117	0.2137	0.0174	-0.0301	0.0568	-0.0212	-0.0257	-0.0197	-0.0313	-3.858	15.227	98.799
58	0.2754	0.247	-1.4606	3.6761	-4.2034	10.1702	-0.1214	-0.0186	-0.0457	-0.0114	0.0268	-0.2197	-0.1736	0.9079	0.0946	-0.0089	-0.0075	-0.0134	-0.0106	0.0097	-0.0259	-4.272	-17.124	96.463
59	10.4318	-8.7051	-3.3572	8.2025	2.6536	1.1038	0.1826	-0.1835	-0.2238	-0.3702	-0.2681	0.2685	-0.0626	-0.2059	0.0854	-0.0285	0.0333	-0.026	-0.0637	-0.0292	-0.0125	50.34	1.332	76.242
60	4.0753	5.3182	-5.3989	6.9401	-7.0454	7.1522	-0.0782	0.2208	0.1356	0.6407	0.0383	0.4553	-0.1689	-0.0817	0.04	-0.005	0.026	0.0209	-0.0493	-0.0021	-0.0338	30.738	0.449	50.461
61	0.7911	1.3605	-2.0099	8.8518	-0.5698	6.3864	-0.2779	0.0469	0.119	-0.1187	0.1478	-0.1812	-0.0976	0.071	0.1301	0.007	0.0026	-0.0239	-0.0619	0.0504	-0.0246	140.637	103.639	-27.258
62	2.908	0.2782	-2.1083	0.0266	-0.2017	1.5286	0.1597	0.2215	0.0202	-0.2263	-0.3971	0.4723	0.2941	-0.2363	0.2374	0.0005	-0.0136	0.0111	0.0097	-0.0039	-0.0026	158.742	104.699	-0.27
63	0.7181	-0.5642	0.5074	6.3459	-5.086	4.0808	-0.2431	0.0212	0.1578	0.0325	-0.2712	-0.2289	0.0441	0.8763	0.5143	-0.0199	-0.0472	-0.0233	-0.0333	0.0774	0.0013	102.945	85.763	16.473
64	10.0827	-3.9319	0.6445	4.0065	-2.3084	1.7522	0.0564	-0.1085	-0.4818	-0.139	0.0764	0.2443	0.1163	0.3708	-0.1328	-0.0375	0.0512	-0.0446	-0.0133	0.0116	-0.0207	102.995	118.073	18.864

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	44 - 79	44 - 79
2	X-RAY DIFFRACTION	2	A	A	254 - 353	254 - 353
3	X-RAY DIFFRACTION	3	A	A	552 - 618	552 - 618
4	X-RAY DIFFRACTION	4	A	A	159 - 253	159 - 253
5	X-RAY DIFFRACTION	5	A	A	354 - 551	354 - 551
6	X-RAY DIFFRACTION	6	A	A	80 - 110	80 - 110
7	X-RAY DIFFRACTION	7	A	A	111 - 158	111 - 158
8	X-RAY DIFFRACTION	8	B	B	44 - 79	44 - 79
9	X-RAY DIFFRACTION	9	B	B	254 - 353	254 - 353
10	X-RAY DIFFRACTION	10	B	B	552 - 618	552 - 618
11	X-RAY DIFFRACTION	11	B	B	159 - 253	159 - 253
12	X-RAY DIFFRACTION	12	B	B	354 - 551	354 - 551
13	X-RAY DIFFRACTION	13	B	B	80 - 110	80 - 110
14	X-RAY DIFFRACTION	14	B	B	111 - 158	111 - 158
15	X-RAY DIFFRACTION	15	C	C	44 - 79	44 - 79
16	X-RAY DIFFRACTION	16	C	C	254 - 353	254 - 353
17	X-RAY DIFFRACTION	17	C	C	552 - 618	552 - 618
18	X-RAY DIFFRACTION	18	C	C	159 - 253	159 - 253
19	X-RAY DIFFRACTION	19	C	C	354 - 551	354 - 551
20	X-RAY DIFFRACTION	20	C	C	80 - 110	80 - 110
21	X-RAY DIFFRACTION	21	C	C	111 - 158	111 - 158
22	X-RAY DIFFRACTION	22	D	D	44 - 79	44 - 79
23	X-RAY DIFFRACTION	23	D	D	254 - 353	254 - 353
24	X-RAY DIFFRACTION	24	D	D	552 - 618	552 - 618
25	X-RAY DIFFRACTION	25	D	D	159 - 253	159 - 253
26	X-RAY DIFFRACTION	26	D	D	354 - 551	354 - 551
27	X-RAY DIFFRACTION	27	D	D	80 - 110	80 - 110
28	X-RAY DIFFRACTION	28	D	D	111 - 158	111 - 158
29	X-RAY DIFFRACTION	29	E	E	44 - 79	44 - 79
30	X-RAY DIFFRACTION	30	E	E	254 - 353	254 - 353
31	X-RAY DIFFRACTION	31	E	E	552 - 618	552 - 618
32	X-RAY DIFFRACTION	32	E	E	159 - 253	159 - 253
33	X-RAY DIFFRACTION	33	E	E	354 - 551	354 - 551
34	X-RAY DIFFRACTION	34	E	E	80 - 110	80 - 110
35	X-RAY DIFFRACTION	35	E	E	111 - 158	111 - 158
36	X-RAY DIFFRACTION	36	F	F	44 - 79	44 - 79
37	X-RAY DIFFRACTION	37	F	F	254 - 353	254 - 353
38	X-RAY DIFFRACTION	38	F	F	552 - 618	552 - 618
39	X-RAY DIFFRACTION	39	F	F	159 - 253	159 - 253
40	X-RAY DIFFRACTION	40	F	F	354 - 551	354 - 551
41	X-RAY DIFFRACTION	41	F	F	80 - 110	80 - 110
42	X-RAY DIFFRACTION	42	F	F	111 - 158	111 - 158
43	X-RAY DIFFRACTION	43	G	G	44 - 79	44 - 79
44	X-RAY DIFFRACTION	44	G	G	254 - 353	254 - 353
45	X-RAY DIFFRACTION	45	G	G	552 - 618	552 - 618
46	X-RAY DIFFRACTION	46	G	G	159 - 253	159 - 253
47	X-RAY DIFFRACTION	47	G	G	354 - 551	354 - 551
48	X-RAY DIFFRACTION	48	G	G	80 - 110	80 - 110
49	X-RAY DIFFRACTION	49	G	G	111 - 158	111 - 158
50	X-RAY DIFFRACTION	50	H	H	44 - 79	44 - 79
51	X-RAY DIFFRACTION	51	H	H	254 - 353	254 - 353
52	X-RAY DIFFRACTION	52	H	H	552 - 618	552 - 618
53	X-RAY DIFFRACTION	53	H	H	159 - 253	159 - 253
54	X-RAY DIFFRACTION	54	H	H	354 - 551	354 - 551
55	X-RAY DIFFRACTION	55	H	H	80 - 110	80 - 110
56	X-RAY DIFFRACTION	56	H	H	111 - 158	111 - 158
57	X-RAY DIFFRACTION	57	A	I	801	1
58	X-RAY DIFFRACTION	58	B	J	801	1
59	X-RAY DIFFRACTION	59	C	K	801	1
60	X-RAY DIFFRACTION	60	D	L	801	1
61	X-RAY DIFFRACTION	61	E	M	801	1
62	X-RAY DIFFRACTION	62	F	N	801	1
63	X-RAY DIFFRACTION	63	G	O	801	1
64	X-RAY DIFFRACTION	64	H	P	801	1

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