PDB-3bg6: Pyranose 2-oxidase from Trametes multicolor, E542K mutant

ID or keywords:

Entry

Database: PDB / ID: 3bg6

Title

Pyranose 2-oxidase from Trametes multicolor, E542K mutant

Components

Pyranose oxidase

Keywords

OXIDOREDUCTASE / GMC OXIDOREDUCTASE / E542K MUTANT / ROSSMANN FOLD / 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: 1.7 Å

Authors

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	Nov 12, 2014	Group: Structure summary
Revision 1.3	Oct 25, 2017	Group: Refinement description / Category: software / Item: _software.name
Revision 1.4	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 1.5	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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Validation report

Summary document	3bg6_validation.pdf.gz	1 MB	Display	wwPDB validaton report
Full document	3bg6_full_validation.pdf.gz	1.1 MB	Display
Data in XML	3bg6_validation.xml.gz	188.5 KB	Display
Data in CIF	3bg6_validation.cif.gz	264.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bg/3bg6 ftp://data.pdbj.org/pub/pdb/validation_reports/bg/3bg6	HTTPS FTP

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Related structure data

Related structure data	3bg7C 3blyC 2igoS 1tt0 2igk 2igm 2ign S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3lsh-d 2igo-1 2ign-1 2ign-2 2igo-2 2igk-2 4moj-d 1tzl-1 3fdy-1 2igm-1 3k4n-1 3k4m-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

562 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)	168.863, 103.746, 169.333
Angle α, β, γ (deg.)	90.00, 106.31, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Pyranose oxidase / Pyranose 2-oxidase Mass: 69413.852 Da / Num. of mol.: 8 / Mutation: E542K 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.: 2546 / 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: 2.56 Å³/Da / Density % sol: 52.02 %
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: BESSY / Beamline: 14.1 / Wavelength: 0.918 Å
Detector	Type: MAR CCD 165 mm / Detector: CCD / Date: Aug 6, 2004 / Details: mirrors
Radiation	Monochromator: KMC-1 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.918 Å / Relative weight: 1
Reflection	Resolution: 1.7→40 Å / Num. all: 603616 / Num. obs: 603616 / % possible obs: 98.2 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.8 % / R_sym value: 0.137 / Net I/σ(I): 9.7
Reflection shell	Resolution: 1.7→1.75 Å / Redundancy: 3.2 % / Mean I/σ(I) obs: 2.2 / Num. unique all: 49624 / R_sym value: 0.588 / % possible all: 97.4

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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: 1.7→40 Å / Cor.coef. F_o:F_c: 0.963 / Cor.coef. F_o:F_c free: 0.949 / SU B: 3.432 / SU ML: 0.058 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.085 / ESU R Free: 0.087 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.19787	6061	1 %	RANDOM
R_work	0.16569	-	-	-
all	0.16601	597554	-	-
obs	0.16601	597554	98.27 %	-

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: 21.49 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.12 Å²	0 Å²	0.34 Å²
2-	-	0.36 Å²	0 Å²
3-	-	-	-0.05 Å²

Refinement step

Cycle: LAST / Resolution: 1.7→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	36392	0	424	2546	39362

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.022	0.022	37792
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	25416
X-RAY DIFFRACTION	r_angle_refined_deg	1.887	1.961	51408
X-RAY DIFFRACTION	r_angle_other_deg	1.008	3	61920
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.801	5	4608
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.524	24.464	1792
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.244	15	6096
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.213	15	216
X-RAY DIFFRACTION	r_chiral_restr	0.166	0.2	5600
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	41968
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	7568
X-RAY DIFFRACTION	r_nbd_refined	0.236	0.2	7704
X-RAY DIFFRACTION	r_nbd_other	0.213	0.2	27402
X-RAY DIFFRACTION	r_nbtor_refined	0.185	0.2	18792
X-RAY DIFFRACTION	r_nbtor_other	0.093	0.2	19400
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.139	0.2	2122
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.22	0.2	3
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.337	0.2	14
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.274	0.2	20
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.13	0.2	12
X-RAY DIFFRACTION	r_mcbond_it	1.561	1.5	29293
X-RAY DIFFRACTION	r_mcbond_other	0.384	1.5	9232
X-RAY DIFFRACTION	r_mcangle_it	1.84	2	37512
X-RAY DIFFRACTION	r_scbond_it	3.048	3	17069
X-RAY DIFFRACTION	r_scangle_it	4.205	4.5	13896

LS refinement shell

Resolution: 1.7→1.792 Å / Total num. of bins used: 10

	R_factor	Num. reflection	% reflection
R_free	0.248	904	-
R_work	0.204	86146	-
obs	-	-	97.5 %

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	1.1493	-0.2257	-0.0317	0.9136	0.3873	1.2475	-0.0669	-0.0783	0.0022	0.074	0.0424	0.1341	0.0531	-0.0727	0.0245	-0.0522	0.0206	0.0142	-0.0734	-0.017	0.0087	-17.407	18.182	105.397
2	0.7381	-0.401	0.095	1.0252	-0.0267	0.5009	0.0225	-0.0012	-0.0221	-0.0574	0.0024	0.1613	0.0016	-0.0712	-0.0249	-0.0687	0.0152	-0.0112	-0.0815	-0.0246	-0.0136	-16.864	21.826	96.099
3	0.8341	-0.256	-0.2923	0.6974	0.0964	0.5175	-0.0344	-0.0402	0.0802	0.0604	0.0393	0.0187	-0.0732	-0.0076	-0.0048	-0.0381	0.0248	-0.0116	-0.0741	-0.0403	-0.0098	-8.621	31.117	103.774
4	0.8254	-0.0799	0.09	0.2231	-0.0555	0.3419	-0.0308	-0.1035	0.0163	0.0874	0.0954	-0.0084	0.0017	0.0604	-0.0646	-0.0274	0.0321	-0.0109	-0.0523	-0.0569	-0.0417	8.544	18.033	111.971
5	0.4052	-0.1474	0.1115	0.5394	-0.0434	0.3132	-0.0156	-0.0212	0.0441	0.0785	0.049	-0.0884	0.035	0.0735	-0.0334	-0.0481	0.0302	-0.0156	-0.0435	-0.0677	-0.0427	17.915	10.49	102.415
6	0.1035	0.2266	-0.2613	1.3292	0.155	1.294	-0.0149	0.0766	-0.0705	0.0384	0.0192	-0.0911	0.0876	0.0779	-0.0043	-0.0051	0.0293	-0.0128	-0.0658	-0.0163	-0.0023	0.206	0.516	102.602
7	0.0098	-0.0806	-0.0653	0.6606	0.5356	0.4342	-0.0364	0.0077	0.0141	-0.0795	0.0568	-0.0275	-0.0088	0.0746	-0.0204	-0.0119	-0.0101	0.0144	-0.0193	-0.028	0.0054	2.739	11.606	73.931
8	0.9811	0.1873	0.0916	1.037	0.0909	0.6539	-0.0553	-0.1039	-0.0144	0.1645	0.0741	0.1425	0.0584	-0.0597	-0.0189	0.0301	0.0118	0.0422	-0.0789	0.0201	-0.0388	-13.909	-20.333	108.276
9	0.5428	-0.1079	0.1945	1.1246	-0.4743	0.6794	-0.0276	-0.0742	-0.0245	0.23	0.0173	-0.0063	0.0002	-0.0266	0.0103	0.0323	0.0071	0.0082	-0.0976	0.0035	-0.0798	-4.525	-23.636	109.971
10	0.4024	-0.1112	-0.3152	0.8981	-0.145	0.691	-0.0138	-0.0002	-0.0805	0.0736	0.0375	0.1042	0.1507	-0.0108	-0.0237	0.0262	-0.0127	0.0038	-0.0937	0.0106	-0.0308	-9.541	-32.848	99.817
11	0.3755	-0.2081	-0.0502	0.2947	-0.1324	0.8743	-0.017	0.0498	-0.0593	0.0133	0.053	0.1022	0.0569	-0.0623	-0.036	-0.0359	-0.0227	-0.0109	-0.0789	-0.0008	-0.0147	-13.689	-19.455	81.475
12	0.3158	-0.0638	0.0626	0.3278	-0.1145	0.4845	0.0133	0.0404	0.0313	-0.0023	0.0125	0.0304	0.0143	0.0272	-0.0258	-0.0451	-0.0098	-0.0018	-0.0744	-0.0086	-0.0359	-2.43	-11.218	75.125
13	1.5547	-0.5762	-0.0723	1.3222	0.3827	0.1176	0.0376	0.0522	0.0685	-0.0699	-0.0125	-0.0147	-0.0551	0.0613	-0.0251	0.0012	0.0129	0.0014	-0.0686	0.0054	-0.0145	-7.595	-1.899	92.477
14	0.1535	0.3636	0.0432	0.8613	0.1024	0.0122	-0.0031	-0.02	-0.0435	0.0597	0.0745	-0.1452	0.0794	0.0637	-0.0714	-0.0256	0.0266	-0.0157	-0.0249	-0.044	-0.0179	21.311	-11.975	96.968
15	1.3507	0.1867	0.6103	1.0063	-0.3042	1.0227	-0.0039	0.3741	0.0007	-0.1173	-0.026	-0.1645	0.0848	0.2638	0.0299	-0.1524	0.0385	0.0304	0.1363	-0.0856	-0.0274	64.229	-2.12	69.335
16	1.144	-0.2021	0.2961	0.819	-0.3618	0.8568	0.0208	0.1154	-0.1458	-0.1018	0.0007	-0.1516	0.1596	0.2026	-0.0215	-0.1367	0.0554	0.0095	0.0471	-0.1008	-0.0257	61.314	-9.492	75.518
17	1.3586	-0.2228	-0.037	0.4031	-0.2724	0.8346	-0.0492	-0.0145	0.0322	0.0715	0.005	-0.1612	0.0168	0.2292	0.0441	-0.1496	0.0222	-0.024	0.0835	-0.0789	0.0069	65.468	1.085	84.699
18	0.8008	-0.3962	-0.1463	0.7197	-0.0993	0.3777	-0.0178	0.049	0.2135	0.0209	-0.0047	-0.1413	-0.0589	0.1684	0.0225	-0.1322	-0.0472	-0.0152	0.027	-0.0614	0.0005	51.018	18.58	80.27
19	0.5376	-0.2068	0.1496	0.5832	-0.111	0.3396	-0.0454	0.0522	0.1057	-0.0111	0.0517	-0.0463	-0.0361	0.1068	-0.0063	-0.1113	-0.0231	-0.0082	0.0048	-0.0537	-0.0228	35.84	16.831	81.843
20	2.1267	0.9181	0.2878	0.4984	-0.0411	1.2131	-0.0651	0.1971	0.0704	0.0039	0.0483	0.0216	-0.0954	0.0334	0.0167	-0.102	-0.0155	-0.0012	0.0602	-0.0483	-0.0671	41.346	7.061	64.742
21	0.9558	0.4399	0.3674	0.2204	0.1743	0.1427	0.0247	-0.0567	-0.0127	0.0327	0.0443	-0.0302	0.0703	0.0212	-0.069	-0.0498	0.0269	-0.0096	0.0124	-0.0569	-0.0358	31.855	-15.162	84.062
22	1.1973	-0.2837	-0.0842	0.6156	-0.3861	1.7065	-0.0192	0.21	0.031	-0.1545	-0.0199	-0.1858	0.0274	0.2848	0.0391	-0.0874	-0.0534	0.0525	0.119	-0.0253	-0.0932	40.793	3.989	39.05
23	0.3126	-0.126	0.1865	0.862	-0.3505	1.3234	-0.0357	0.0853	0.0874	-0.0827	0.0348	-0.1355	-0.1944	0.2096	0.0009	-0.0603	-0.0828	0.0327	0.027	-0.0204	-0.0927	33.885	11.121	40.394
24	0.6788	-0.0202	-0.0858	0.764	-0.3929	1.4074	-0.0123	0.1397	-0.0105	-0.2212	0.0517	-0.0312	0.0457	0.1235	-0.0394	-0.0122	-0.0481	0.0242	0.0265	-0.0262	-0.1051	26.371	0.475	33.864
25	0.4248	0.051	-0.1712	0.7744	-0.3507	0.5448	-0.0099	0.1006	-0.0538	-0.1285	0.0101	-0.0398	0.1607	0.1035	-0.0002	-0.0349	0.014	0.0139	0.0051	-0.0722	-0.0925	27.6	-17.331	48.485
26	0.2415	-0.0161	0.0272	0.5174	-0.1528	0.4224	-0.0112	0.0426	-0.0253	-0.0127	0.047	-0.036	0.0648	0.1174	-0.0359	-0.0466	0.0178	0	-0.0058	-0.0528	-0.0705	22.228	-16.154	62.741
27	1.0753	-0.4716	0.1687	0.4689	0.5804	1.6607	0.0154	-0.1167	-0.0469	0.0405	0.0141	0.0025	0.0449	0.1642	-0.0295	-0.0764	0.0023	0.0056	0.0511	-0.0509	-0.0474	39.697	-5.678	62.143
28	0.0393	0.0746	0.2106	0.1417	0.4001	1.1296	-0.0356	-0.0226	0.0901	-0.0322	0.0315	-0.0151	-0.0499	0.0133	0.004	-0.0438	-0.024	0.0086	0.0135	-0.0301	-0.0206	17.794	15.583	67.064
29	1.1495	0.1774	-0.1471	1.3441	-0.3495	1.4929	-0.0704	0.1446	0.1053	-0.2035	-0.0215	-0.1297	0.0125	0.3274	0.0918	-0.0038	-0.0352	0.0647	0.024	0.0588	-0.0946	151.646	108.05	-37.863
30	0.3954	-0.0371	0.1037	0.8189	-0.4331	1.3107	-0.044	0.1424	0.1301	-0.1083	-0.0183	-0.1326	-0.1312	0.1344	0.0622	0.0067	-0.0616	0.0398	-0.0384	0.0487	-0.0997	144.411	114.971	-36.919
31	0.847	-0.0416	-0.0585	0.4733	-0.3125	1.1905	-0.033	0.1792	0.0089	-0.2256	0.0014	-0.0186	0.0962	0.0472	0.0316	0.073	-0.0307	0.0411	-0.0224	0.0249	-0.1262	137.712	104.086	-43.962
32	0.6472	0.0428	-0.1568	0.7285	-0.4817	0.76	-0.0112	0.1095	-0.0738	-0.1999	-0.0473	-0.0528	0.2192	0.0708	0.0585	0.0573	0.0066	0.0435	-0.0609	-0.0207	-0.1109	138.478	86.318	-29.297
33	0.3187	-0.0917	-0.0015	0.424	-0.2098	0.5766	-0.0253	0.0249	-0.0399	-0.0677	0.0257	0.0019	0.1121	0.0867	-0.0005	0.0074	-0.0042	0.0194	-0.0567	-0.0004	-0.0882	132.242	87.342	-15.457
34	1.5479	-0.8737	-0.4469	0.6499	0.8214	2.1959	0.005	-0.0707	-0.0325	0.0596	-0.0054	0.0311	0.1405	0.125	0.0004	-0.0066	-0.0096	0.0253	-0.0117	0.0263	-0.0554	149.433	98.257	-14.915
35	0.052	0.0525	0.2306	0.0529	0.2326	1.0221	-0.0341	0.0039	0.0312	-0.0597	-0.0134	0.0167	-0.0732	-0.0513	0.0475	0.0065	-0.0271	0.011	-0.0339	0.0204	-0.0392	126.639	118.94	-11.455
36	2.5104	0.1118	0.3137	0.9246	0.2735	1.0185	-0.0647	0.0389	0.048	-0.1717	0.0509	-0.2016	0.0866	0.2126	0.0138	-0.0948	0.0435	0.0713	0.0315	-0.0017	-0.0287	173.384	102.721	-6.015
37	1.1973	-0.1848	-0.0508	0.7126	-0.1696	1.425	-0.0517	-0.0594	-0.1386	-0.1447	0.0118	-0.1519	0.326	0.3876	0.0399	-0.0818	0.1004	0.056	0.016	0.0077	-0.0413	170.37	95.204	-0.043
38	1.1139	-0.1564	-0.7287	0.7052	0.0067	0.6448	-0.0441	-0.2126	0.0321	0.0022	0.0416	-0.2193	0.0169	0.3331	0.0025	-0.1424	0.0388	0.0067	0.1117	-0.0116	0.002	173.452	105.813	9.387
39	0.5573	-0.4547	-0.2109	0.6975	-0.1695	0.6599	-0.0142	0.014	0.151	-0.0345	0.0032	-0.1452	-0.0874	0.1972	0.0111	-0.0987	-0.0653	0.0159	-0.0028	0.0006	-0.0098	158.871	122.826	4.014
40	0.3214	-0.1275	0.0293	0.7261	-0.1123	0.4626	-0.0303	0.0352	0.0675	-0.0836	0.043	-0.0376	-0.0402	0.117	-0.0128	-0.069	-0.0388	0.005	-0.0313	0.019	-0.0382	143.773	120.576	4.453
41	1.915	0.8435	-0.0242	1.0645	-0.8444	1.809	-0.0295	0.122	0.1134	-0.054	0.0009	0.0473	-0.0565	-0.0698	0.0287	-0.0342	-0.017	0.0288	-0.0171	0.0025	-0.0674	150.524	111.064	-12.178
42	0.5873	0.3867	0.3992	0.2622	0.264	0.2716	0.0036	-0.0188	-0.0418	-0.0018	0.0135	-0.0229	0.1384	-0.0024	-0.0171	-0.013	0.0104	0.0219	-0.024	0.0123	-0.0373	140.351	88.482	6.453
43	2.0295	0.4691	-0.0605	1.1299	-0.0162	0.9468	-0.0135	-0.1535	-0.1017	0.0758	0.0247	0.0907	0.0871	-0.1423	-0.0112	-0.0216	-0.0421	0.0168	-0.0482	0.0684	-0.0387	92.657	82.681	27.524
44	0.3843	0.1117	-0.0558	0.7339	-0.4089	0.8068	-0.0262	-0.1175	-0.0727	0.1117	0.0157	0.0001	0.0706	-0.0752	0.0105	-0.0111	-0.0364	0.0075	-0.0736	0.0547	-0.0501	102.035	79.546	29.964
45	0.6077	0.0694	-0.3536	0.6368	-0.1857	1.1699	-0.0096	-0.0077	-0.1631	-0.0208	0.0212	0.0688	0.2274	-0.0928	-0.0116	0.0219	-0.079	0.0065	-0.0992	0.05	-0.0123	97.951	70.155	19.548
46	0.4497	-0.0905	-0.0129	0.423	-0.2367	0.9196	-0.0224	0.0528	-0.1053	-0.0434	0.0625	0.112	0.1155	-0.1521	-0.04	-0.0302	-0.0739	-0.0234	-0.0686	0.0173	-0.0136	94.969	83.364	0.831
47	0.2723	-0.09	0.0414	0.4056	-0.1414	0.646	-0.0095	0.0479	-0.0123	-0.0674	-0.0088	0.0464	0.0534	-0.0452	0.0183	-0.0317	-0.0499	-0.0127	-0.0799	0.0148	-0.0389	106.486	91.761	-4.757
48	1.9197	0.0942	0.0019	0.9123	0.1266	0.0176	0.0113	0.0856	0.0711	-0.1272	-0.0062	0.0571	-0.025	-0.0167	-0.0051	-0.0158	-0.0141	-0.0072	-0.0675	0.0351	-0.0169	99.927	101.102	12.135
49	0.2914	0.4679	0.0962	0.8531	0.0447	0.1497	-0.0043	0.005	-0.0482	-0.0109	0.0275	-0.1173	0.0701	0.0364	-0.0232	-0.0064	-0.0051	0.0125	-0.0472	0.0121	-0.0109	128.672	91.445	18.584
50	0.71	-0.1865	-0.1505	1.0524	0.0086	1.3427	-0.0524	-0.0817	-0.0587	0.0648	0.1236	0.2126	-0.0582	-0.2553	-0.0712	-0.0809	0.0441	0.0175	-0.016	0.0497	0.0245	88.999	121.058	24.526
51	0.6241	-0.5111	0.2602	1.1339	-0.1704	0.6808	0.0246	-0.043	-0.0318	-0.0726	0.0415	0.2354	-0.0576	-0.1771	-0.0661	-0.0909	0.0338	-0.0195	-0.0556	0.0251	0.0126	90.055	124.715	15.259
52	1.2743	-0.3158	-0.2061	0.7216	-0.3681	0.6708	-0.0654	-0.0898	0.1072	0.1025	0.076	0.0747	-0.1695	-0.0999	-0.0106	-0.0322	0.0584	-0.0086	-0.0673	-0.0109	0.0065	97.673	134.105	23.41
53	0.816	-0.0867	0.2096	0.4684	-0.2222	0.4823	-0.04	-0.1181	0.0552	0.1177	0.0665	0.0246	-0.0985	-0.0058	-0.0265	-0.0191	0.0214	-0.0009	-0.0662	-0.0149	-0.0456	114.493	121.277	32.661
54	0.2178	-0.1325	0.1447	0.378	-0.2807	0.534	-0.0013	-0.0044	0.0351	-0.004	-0.0232	-0.0219	0.014	0.0235	0.0246	-0.0435	0.0029	-0.0018	-0.074	0.0016	-0.0282	124.45	113.81	23.712
55	0.0511	0.2247	-0.1254	1.763	-0.1984	0.4671	-0.0173	0.0278	-0.0463	-0.0137	0.0513	-0.0687	0.044	-0.0183	-0.034	-0.0313	0.0067	-0.0082	-0.0468	0.0314	-0.0054	106.982	103.652	22.818
56	0.0764	-0.2513	-0.1092	0.8262	0.3591	0.1561	-0.0265	0.0224	0.0352	-0.1463	0.0283	0.0001	-0.0448	-0.0036	-0.0018	-0.0072	-0.021	-0.0026	-0.0432	0.0189	-0.0225	111.266	114.701	-5.604
57	2.0565	-1.2592	-0.1638	1.0962	-0.1066	0.1447	-0.0443	0.2681	-0.2493	0.0006	0.1303	0.0168	-0.0297	0.1593	-0.086	-0.0353	0.0234	-0.0145	-0.0526	-0.0402	-0.0023	-3.543	15.468	98.802
58	0.384	0.2971	-0.8042	3.1375	-1.6776	2.0672	-0.055	0.1606	0.0558	0.0364	-0.0227	-0.0066	-0.0301	0.6386	0.0778	0.0006	0.011	-0.0119	-0.001	0.0083	-0.0155	-4.134	-16.875	96.589
59	10.4025	-4.6259	-2.4276	4.9232	4.6929	5.1219	-0.3403	-0.1288	-0.2552	0.1996	0.3087	0.4982	0.1517	0.0729	0.0316	0.0014	-0.0061	0.0343	0.0269	-0.0251	-0.0059	50.533	0.952	76.219
60	0.1085	0.4399	-0.6785	1.7834	-2.7504	4.2417	0.0422	0.0583	0.1286	0.5302	0.0961	0.1219	-0.0944	0.1798	-0.1383	-0.0125	-0.0355	0.0237	0.0548	-0.0377	0.015	30.773	0.371	50.45
61	3.027	5.0741	-2.781	8.6074	-5.405	7.9715	0.1665	-0.0184	0.155	0.2677	-0.0788	0.338	-0.1166	0.1202	-0.0877	-0.0058	0.0089	0.0332	-0.0218	0.0348	-0.0121	141.059	104.089	-27.098
62	3.2834	-1.8192	-0.3624	1.0126	0.2081	0.0514	-0.023	0.0393	-0.052	-0.1084	-0.1068	0.234	0.0947	0.087	0.1299	0.0002	0.0187	0.0389	0.0334	0.0084	0.0075	159.159	105.231	-0.109
63	0.1007	0.3504	-0.6613	1.8737	-1.438	5.4802	-0.029	0.0147	-0.0378	0.0485	0.0454	-0.0507	-0.0768	0.4068	-0.0164	-0.0272	-0.0386	-0.0066	-0.0201	0.0387	-0.0161	103.364	86.189	16.533
64	5.8876	-0.8818	-0.1867	2.5782	-0.094	0.012	0.0723	0.1317	-0.0884	-0.0329	0.0307	0.0158	0.1046	0.0595	-0.103	-0.0176	0.021	-0.0076	0.0011	0.0206	0.0016	103.26	118.542	18.785

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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