PDB-3k4m: Pyranose 2-oxidase Y456W mutant in complex with 2FG

ID or keywords:

Entry

Database: PDB / ID: 3k4m

Title

Pyranose 2-oxidase Y456W mutant in complex with 2FG

Components

Pyranose 2-oxidase

Keywords

OXIDOREDUCTASE / GMC OXIDOREDUCTASE / Y456W 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 ochracea (fungus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

FOURIER SYNTHESIS / Resolution: 2.2 Å

Authors

Divne, C. / Tan, T.C.

Citation

Journal: Febs J. / Year: 2010
Title: Importance of the gating segment in the substrate-recognition loop of pyranose 2-oxidase.
Authors: Spadiut, O. / Tan, T.C. / Pisanelli, I. / Haltrich, D. / Divne, C.

History

Deposition	Oct 5, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 12, 2010	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	Nov 1, 2017	Group: Data collection / Refinement description / Category: diffrn_source / software / Item: _diffrn_source.pdbx_synchrotron_site / _software.name
Revision 1.4	Jul 29, 2020	Group: Advisory / Data collection / Derived calculations Category: chem_comp / database_PDB_caveat ...chem_comp / database_PDB_caveat / pdbx_chem_comp_identifier / struct_conn / struct_site / struct_site_gen Item: _chem_comp.type / _struct_conn.pdbx_leaving_atom_flag / Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.5	Oct 13, 2021	Group: Database references / Structure summary / Category: chem_comp / database_2 / struct_ref_seq_dif Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details
Revision 1.6	Sep 6, 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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Download

PDBx/mmCIF format	3k4m.cif.gz	939.5 KB	Display	PDBx/mmCIF format
PDB format	pdb3k4m.ent.gz	778.3 KB	Display	PDB format
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Validation report

Summary document	3k4m_validation.pdf.gz	2.4 MB	Display	wwPDB validaton report
Full document	3k4m_full_validation.pdf.gz	2.5 MB	Display
Data in XML	3k4m_validation.xml.gz	194.1 KB	Display
Data in CIF	3k4m_validation.cif.gz	264.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/k4/3k4m ftp://data.pdbj.org/pub/pdb/validation_reports/k4/3k4m	HTTPS FTP

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Related structure data

Related structure data	3k4jC 3k4kC 3k4lC 3k4nC 2igoS 1tt0 2igk 2igm 2ign 3bg6 S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1tzl-1 4moe-d 3lsi-1 3lsh-d 2ign-1 4mom-d 4moj-d 3bg6-1 2igo-1 1tt0-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) 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 2-oxidase

B: Pyranose 2-oxidase

C: Pyranose 2-oxidase

D: Pyranose 2-oxidase

E: Pyranose 2-oxidase

F: Pyranose 2-oxidase

G: Pyranose 2-oxidase

H: Pyranose 2-oxidase

hetero molecules

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

1

A: Pyranose 2-oxidase

B: Pyranose 2-oxidase

C: Pyranose 2-oxidase

D: Pyranose 2-oxidase

hetero molecules

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

2

E: Pyranose 2-oxidase

F: Pyranose 2-oxidase

G: Pyranose 2-oxidase

H: Pyranose 2-oxidase

hetero molecules

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

Unit cell

Length a, b, c (Å)	168.190, 103.140, 168.710
Angle α, β, γ (deg.)	90.00, 106.47, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein

Pyranose 2-oxidase / Pyranose oxidase

Mass: 69436.828 Da / Num. of mol.: 8 / Mutation: Y456W
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Trametes ochracea (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: Sugar

ChemComp-SHG / 2-deoxy-2-fluoro-beta-D-glucopyranose / 2-deoxy-2-fluoro-beta-D-glucose / 2-deoxy-2-fluoro-D-glucose / 2-deoxy-2-fluoro-glucose

Type: D-saccharide, beta linking / Mass: 182.147 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₆H₁₁FO₅

#4: Chemical

ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID

Mass: 195.237 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₆H₁₃NO₄S / Comment: pH buffer*YM

#5: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 1913 / 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: 2.53 Å³/Da / Density % sol: 51.31 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 5.2 Details: 0.1M MES, 50MM MGCL2, 10% (W/V)% MONOMETHYLETHER PEG 2000, 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: 1.0379 Å
Detector	Type: MARRESEARCH / Detector: CCD / Date: Oct 25, 2008 / Details: MIRRORS
Radiation	Monochromator: BENT SI (111) CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.0379 Å / Relative weight: 1
Reflection	Resolution: 2.2→30 Å / Num. all: 273077 / Num. obs: 273077 / % possible obs: 97.2 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2.7 % / R_sym value: 0.129 / Net I/σ(I): 7.6
Reflection shell	Resolution: 2.2→2.3 Å / Redundancy: 2.4 % / Mean I/σ(I) obs: 1.5 / Num. unique all: 32973 / R_sym value: 0.827 / % possible all: 94.6

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Processing

Software

Name	Version	Classification
MAR345		data collection
REFMAC	5.5	refinement
XDS		data reduction
XSCALE		data scaling
REFMAC	5.5	phasing

Refinement

Method to determine structure:

FOURIER SYNTHESIS
Starting model: pdb entry 2IGO

2igo

Resolution: 2.2→30 Å / Cor.coef. F_o:F_c: 0.929 / Cor.coef. F_o:F_c free: 0.88 / SU B: 15.569 / SU ML: 0.179 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.257 / ESU R Free: 0.22 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.26553	2798	1 %	RANDOM
R_work	0.20707	-	-	-
all	0.20767	270272	-	-
obs	0.20767	270272	97.43 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 22.097 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.17 Å²	0 Å²	-0.11 Å²
2-	-	-0.2 Å²	0 Å²
3-	-	-	-0.02 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	36237	0	616	1913	38766

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.022	0.022	37829
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	32805
X-RAY DIFFRACTION	r_angle_refined_deg	2.065	1.964	51473
X-RAY DIFFRACTION	r_angle_other_deg	0.87	3	76739
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.569	5	4586
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.305	24.47	1794
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.177	15	6041
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.352	15	216
X-RAY DIFFRACTION	r_chiral_restr	0.167	0.2	5616
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.021	41886
X-RAY DIFFRACTION	r_gen_planes_other	0	0.02	7538
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.835	1.5	22954
X-RAY DIFFRACTION	r_mcbond_other	0.218	1.5	9212
X-RAY DIFFRACTION	r_mcangle_it	1.439	2	37310
X-RAY DIFFRACTION	r_scbond_it	2.336	3	14875
X-RAY DIFFRACTION	r_scangle_it	3.604	4.5	14163
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.2→2.318 Å / Total num. of bins used: 10

	R_factor	Num. reflection	% reflection
R_free	0.358	428	-
R_work	0.306	38029	-
obs	-	-	94.88 %

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	0.7441	0.3361	-0.1029	0.7988	0.3527	0.9311	-0.0262	-0.0381	-0.034	0.0679	0.0477	0.0728	0.067	-0.043	-0.0214	0.1191	0.0077	0.0024	0.124	0.0052	0.1174	-16.1407	15.1909	105.2137
2	0.0774	-0.0153	-0.1089	0.1709	0.0943	0.203	-0.0095	0.0061	-0.0186	0.0023	0.0186	-0.0216	0.0433	0.0262	-0.0091	0.1077	0.0024	-0.0033	0.125	-0.0034	0.1206	2.1062	8.223	86.9283
3	0.8208	-0.3021	0.0167	0.6775	-0.1101	0.3616	-0.0174	-0.055	0.0363	0.0537	0.0299	-0.0118	-0.0144	-0.0042	-0.0125	0.1339	0.009	-0.0038	0.1421	-0.0197	0.089	9.6933	18.6587	113.3878
4	0.3186	-0.1848	0.0343	0.8504	-0.2869	0.4353	-0.0011	0.0077	-0.0339	-0.0216	0.0171	0.1128	0.0526	-0.111	-0.016	0.0958	-0.0023	0.001	0.12	-0.006	0.1159	-18.4882	19.2178	97.5559
5	0.7584	-0.3131	0.1299	0.8511	0.044	0.5989	0.083	0.0328	0.0301	-0.0622	-0.0383	-0.112	0.1147	0.0964	-0.0447	0.1108	-0.0357	0.0333	0.1452	-0.0489	0.1007	17.1739	10.8956	102.4046
6	0.3291	-0.4316	0.1352	1.305	-0.585	0.5273	-0.0112	-0.0571	-0.0469	0.1608	0.0179	-0.0291	0.0394	0.0635	-0.0067	0.1474	0.0069	-0.0189	0.1638	-0.0203	0.1227	22.307	3.6487	114.9843
7	2.0464	-1.4782	0.5501	2.3184	0.4893	0.7839	0.0686	0.3664	-0.142	0.0956	-0.3385	0.4609	0.0862	0.0143	0.2699	0.1701	0.0069	0.0141	0.2596	-0.0621	0.2589	16.1843	0.2934	96.468
8	0.4376	-0.2086	0.0728	0.3127	0.0189	0.2108	-0.0119	0.0005	0.0348	0.0084	0.011	-0.0044	-0.0059	0.0015	0.0009	0.0947	-0.0038	0.0015	0.0935	-0.0042	0.0953	2.9794	23.7146	96.8126
9	1.2322	0.3456	0.0115	1.1833	-0.0196	0.4918	-0.0132	-0.1273	0.0055	0.1774	-0.0007	0.0776	-0.026	-0.0179	0.0139	0.1772	0.0018	0.0141	0.133	0.0125	0.1235	-13.6273	-18.245	107.3765
10	0.2001	0.0674	-0.0657	0.1175	0.0361	0.1021	-0.0142	0.0157	0.0346	0.0162	0.0152	-0.022	-0.0072	0.0264	-0.001	0.1274	0.0019	-0.0029	0.1219	-0.0029	0.116	8.3769	-8.8752	94.2028
11	0.2581	0.0183	-0.0542	0.2872	-0.083	0.8547	-0.0037	0.0037	-0.0725	0.0372	0.0089	0.055	0.0515	-0.0763	-0.0051	0.0948	-0.0108	0.0028	0.1079	0.0036	0.1309	-15.2349	-19.1221	87.1231
12	0.5166	-0.0586	0.1051	0.8643	-0.556	0.3708	-0.0177	-0.0973	0.0307	0.1072	0.0001	-0.0203	-0.0443	-0.0093	0.0176	0.1729	0.01	-0.0122	0.1283	0.0007	0.1082	-0.7378	-25.8904	111.9471
13	0.4759	0.0852	-0.0638	0.7582	-0.2847	0.9211	-0.0268	0.0512	0.0455	0.0364	-0.0507	-0.1037	-0.0116	0.1063	0.0775	0.102	-0.0319	0.0226	0.1299	-0.0545	0.132	-1.1665	-14.8468	77.1931
14	0.634	-0.1654	0.1496	0.6091	-0.1504	0.5372	-0.0118	0.0447	0.0833	-0.0362	0.011	0.0502	-0.1006	-0.037	0.0008	0.12	-0.0093	0.0023	0.1314	-0.0016	0.1122	-14.46	-3.4279	66.2928
15	0.6006	-0.2978	0.5847	2.4322	-1.3595	1.864	0.1664	-0.2014	0.1525	0.5835	-0.3838	-0.2818	-0.2537	0.2375	0.2174	0.3159	-0.1378	-0.0139	0.323	-0.0168	0.1502	1.565	-1.5534	77.5404
16	0.1839	0.0459	0.0327	0.46	-0.2021	0.4699	0.0092	-0.0238	-0.0366	0.0509	0.0073	0.0141	0.0743	-0.0064	-0.0165	0.123	0.0035	-0.0035	0.1079	-0.0088	0.1207	-0.5126	-25.2553	90.1189
17	0.2363	0.1755	-0.0149	0.2039	-0.1211	0.1869	-0.0205	0.0527	0.006	-0.0204	0.0037	-0.0383	-0.0035	0.0815	0.0168	0.1433	0.0157	-0.0018	0.1813	-0.0181	0.148	46.6335	-0.9399	70.2859
18	0.205	0.0071	-0.048	0.3552	-0.0458	0.2547	-0.0033	0.0057	0.0596	-0.0101	0.0102	-0.0755	-0.0128	0.1121	-0.0068	0.1028	0.0025	-0.0116	0.1866	-0.0116	0.1457	49.8837	9.9631	77.6851
19	0.9232	0.0165	0.4403	0.4274	-0.299	0.4328	0.0455	0.112	-0.1243	-0.0861	-0.0335	-0.0663	0.0935	0.0985	-0.012	0.1525	0.0435	-0.0037	0.2032	-0.0165	0.1645	60.9531	-13.5574	77.4216
20	1.3379	-0.8122	0.4148	0.943	-0.291	0.5591	-0.015	-0.0937	-0.0743	0.0745	0.0692	0.0332	0.0007	0.0536	-0.0542	0.1229	-0.0356	-0.0054	0.1929	-0.0403	0.1197	41.3746	9.7434	86.9788
21	3.3355	0.7518	0.3395	1.8443	0.5588	3.9349	-0.1387	0.0254	0.4554	-0.1804	0.0501	0.2693	-0.3316	-0.0906	0.0886	0.215	-0.0469	-0.0271	0.082	0.04	0.2415	27.1641	42.639	68.71
22	1.2507	-0.7649	0.8618	0.6765	-0.7561	1.3724	0.0091	0.1649	0.0474	-0.0691	-0.0505	-0.0188	-0.0359	0.1165	0.0415	0.1165	-0.0267	0.0023	0.145	-0.0152	0.1457	34.8095	25.8079	75.4556
23	6.4492	-5.5409	1.1678	4.8078	-0.9873	0.2345	-0.0522	0.0401	-0.1369	0.1118	0.0493	0.0214	0.0573	0.0753	0.0029	0.357	0.0737	-0.0043	0.3459	-0.0029	0.3465	24.3261	11.3065	74.4181
24	0.4585	-0.2523	0.0849	0.4359	-0.032	0.1659	0.0052	0.0175	0.0078	-0.0062	0.0051	-0.0659	0.0244	0.1063	-0.0103	0.1268	0.0016	-0.0178	0.1848	-0.0149	0.1337	50.3189	3.2466	86.7259
25	0.1344	-0.1022	0.0076	0.1389	0.0866	0.2213	-0.0067	0.0233	-0.0112	-0.0185	0.0158	-0.0375	0.0294	0.0881	-0.0091	0.1314	-0.0111	0.005	0.1666	-0.002	0.1446	34.7025	3.4555	55.8407
26	0.2268	-0.0838	-0.0787	0.4457	-0.0221	0.1962	-0.0078	0.0479	-0.0215	-0.059	0.0049	-0.0197	0.0617	0.0239	0.0029	0.0987	-0.0027	0.0027	0.1357	-0.011	0.0967	25.1903	-10.43	51.1562
27	0.3172	-0.1282	0.2762	0.4263	-0.2386	0.5618	-0.016	0.0799	0.0982	-0.0536	-0.005	-0.1229	-0.0423	0.1333	0.021	0.1462	-0.0179	0.0186	0.1814	-0.0006	0.1473	36.5559	10.2741	41.2048
28	0.4779	-0.1222	0.1182	0.4318	-0.2787	0.9264	-0.0151	0.0283	0.0333	0.0166	0.0644	0.086	-0.076	-0.0636	-0.0493	0.1073	-0.0221	-0.0017	0.1694	-0.0427	0.1121	17.5255	-7.0243	54.8644
29	1.8013	0.4356	1.0787	0.9181	-0.6867	2.822	0.2705	-0.3752	-0.1569	0.2629	-0.0328	0.1332	0.4894	-0.2826	-0.2378	0.3952	0.0104	0.0148	0.1738	-0.0171	0.2008	33.9441	-42.7387	74.8289
30	0.4407	-0.4328	0.0887	0.7144	-0.5186	0.7438	0.0091	0.0078	0.007	-0.0123	-0.0672	-0.086	0.0946	0.143	0.0582	0.1571	0.0011	-0.0117	0.1311	-0.0305	0.139	28.9319	-26.4418	64.052
31	0.2526	0.3662	0.1508	0.8985	0.2358	0.0949	-0.1864	0.0876	0.1129	-0.0202	0.1677	0.0672	-0.1091	0.0758	0.0187	0.3694	-0.0605	0.0246	0.2271	-0.0641	0.3088	26.7428	-11.4449	72.6739
32	0.139	0.048	0.0288	0.4652	-0.1862	0.5582	-0.0086	0.0534	0.021	-0.0646	0.0176	-0.0041	0.0046	0.0344	-0.009	0.1128	0.0005	-0.0034	0.1477	-0.0133	0.1194	20.3252	-1.7646	47.4822
33	2.0259	-0.2193	-1.4453	0.1365	-0.2918	3.3432	-0.0024	0.0263	0.1969	-0.0454	-0.0518	-0.0537	-0.1088	0.306	0.0542	0.2048	-0.0286	0.0199	0.1992	0.0252	0.1291	151.1846	107.0949	-39.5193
34	0.1771	-0.1002	-0.1013	0.114	0.0743	0.2622	0.0047	0.0257	0.0052	-0.073	-0.0004	-0.0356	0.0042	0.0388	-0.0043	0.1654	-0.0171	0.0047	0.1479	-0.0008	0.1404	139.4604	109.7805	-13.3174
35	0.2286	-0.0524	-0.1165	0.5823	-0.051	0.2622	-0.0026	0.0869	-0.0375	-0.1436	-0.0057	0.0047	0.0687	-0.0002	0.0083	0.1631	-0.0079	0.004	0.149	-0.0025	0.1006	137.1939	89.9695	-28.3287
36	0.5742	-0.2091	0.2461	0.417	-0.2793	0.5735	-0.0386	0.0896	0.0887	-0.0852	-0.003	-0.107	-0.0587	0.0901	0.0416	0.1999	-0.0354	0.0306	0.1641	0.0179	0.1156	147.0135	115.2774	-36.6892
37	0.5153	-0.1258	0.049	0.7841	-0.4923	1.0575	-0.0203	0.0453	0.0083	-0.0069	0.0776	0.0507	-0.0635	-0.039	-0.0572	0.1263	-0.0407	0.0004	0.1736	-0.0569	0.1091	128.5552	93.0386	-21.3601
38	2.6003	0.5603	1.9755	2.8883	1.3744	2.6765	-0.1157	-0.2265	-0.2626	0.3476	0.0988	0.0886	0.3898	-0.2011	0.0169	0.2567	0.0759	0.067	0.1522	0.0048	0.1975	143.5893	61.1287	-4.9984
39	0.5964	-0.1976	0.19	0.5074	-0.2961	1.2543	-0.0271	-0.056	0.0969	0.0611	-0.0182	-0.0931	-0.0459	0.0724	0.0453	0.1632	-0.01	0.0066	0.1425	-0.0183	0.1354	137.7735	80.2339	-11.8323
40	0.1186	0.0464	-0.0466	0.4031	-0.1813	0.3866	-0.0023	0.0786	0.0244	-0.1125	0.0205	-0.0004	-0.0026	0.0253	-0.0182	0.1672	-0.0093	-0.0071	0.1602	-0.0027	0.1176	130.3425	101.0878	-30.4819
41	1.1638	0.2114	0.2345	0.4236	-0.0276	1.0486	0.014	0.0704	0.0116	-0.1348	-0.0175	-0.0832	0.0363	0.1034	0.0035	0.1261	0.0032	0.0381	0.1333	-0.008	0.1381	170.0643	103.5403	-7.4562
42	0.4346	0.2603	-0.0775	0.2283	-0.0548	0.2348	-0.0191	0.0689	0.0513	-0.0528	0.0603	0.0449	-0.0499	-0.0034	-0.0412	0.1504	0.0004	0.012	0.141	-0.0087	0.1307	141.4571	100.4501	-4.5722
43	0.2508	0.0047	-0.0494	0.4553	-0.021	0.2082	-0.0023	0.0044	0.0524	-0.0506	0.014	-0.084	-0.0296	0.0729	-0.0117	0.1192	-0.005	0.0122	0.1461	-0.0062	0.1286	158.1908	113.7868	1.657
44	0.7116	-0.3199	0.0712	0.5684	-0.0982	0.4289	-0.0243	-0.066	-0.0929	-0.0393	0.0419	-0.0861	0.1299	0.0934	-0.0176	0.1462	-0.0295	0.0097	0.1512	-0.0102	0.1445	160.9769	99.5742	5.398
45	1.4108	0.4777	0.7864	2.603	1.658	2.4385	-0.0501	-0.0731	0.2793	-0.2987	0.0612	0.2098	-0.0756	-0.1231	-0.0112	0.218	-0.056	-0.0006	0.133	0.0653	0.2109	135.5754	145.5178	-9.038
46	1.1763	-0.608	0.8083	0.8912	-0.6201	1.2469	0.0537	0.1812	0.0216	-0.2045	-0.041	0.0564	0.0125	0.0913	-0.0127	0.1535	-0.027	0.0185	0.1353	-0.0063	0.1356	142.6684	128.4055	-1.6311
47	6.1968	-6.7153	2.5212	7.3086	-2.73	1.0264	-0.0109	0.1036	0.0001	-0.0013	-0.0076	-0.0401	-0.0064	0.0532	0.0185	0.2933	0.0005	0.0165	0.3318	-0.0333	0.308	131.3525	114.553	-3.7317
48	0.3856	-0.0635	-0.0783	0.3999	0.0393	0.1662	-0.0088	-0.0223	-0.0167	-0.0075	0.018	-0.1014	0.0306	0.087	-0.0092	0.1266	-0.0081	0.0028	0.1441	-0.0039	0.1274	157.6657	106.628	10.7244
49	0.7436	0.3929	-0.247	0.9382	0.0996	0.4635	-0.03	-0.0207	0.0516	-0.02	0.0372	0.1166	-0.0026	-0.0545	-0.0072	0.1139	-0.0072	0.0018	0.1375	0.0319	0.145	92.5804	84.4441	25.5892
50	0.8197	0.0314	0.0577	0.0956	0.0123	0.0079	-0.0108	0.1304	0.0742	-0.0711	0.0048	0.0451	-0.0219	0.0023	0.006	0.136	-0.0063	-0.0061	0.1387	0.0038	0.1239	112.8312	98.8539	13.0356
51	0.2415	-0.0212	0.0996	0.1656	0.0067	0.3602	-0.0029	0.0174	-0.0539	-0.0172	0.0179	0.0816	0.0422	-0.0796	-0.015	0.0936	-0.0102	-0.0015	0.0902	0.0069	0.1237	98.8974	84.8719	8.4035
52	0.4321	-0.1673	0.0229	0.7428	-0.1879	0.2209	-0.0058	-0.1069	0.0167	0.143	0.0266	-0.0063	0.0131	0.0014	-0.0208	0.1378	-0.0091	-0.0015	0.1304	0.0246	0.1288	105.2355	77.1362	32.4362
53	0.4922	0.1094	0.0147	0.9925	-0.3559	0.8611	-0.0561	0.0684	0.0285	-0.046	-0.0321	-0.0388	-0.0685	0.025	0.0882	0.0919	-0.0376	0.0192	0.1408	-0.0685	0.1399	105.6857	90.7619	-4.4985
54	0.3388	-0.2548	0.1344	1.0077	-0.1619	0.4228	-0.0151	0.0446	0.0158	-0.0766	0.024	0.1455	-0.061	-0.0789	-0.0089	0.1331	-0.0167	-0.0252	0.1479	0.0023	0.16	95.0668	97.4574	-13.3307
55	1.4925	0.9562	1.9551	5.0064	-0.122	2.9929	0.1767	-0.088	0.1865	0.6371	-0.4478	0.1117	0.0068	0.0242	0.2711	0.2339	-0.048	0.0251	0.2592	-0.0655	0.2143	110.5298	101.9661	-1.6511
56	0.2243	0.0658	0.0141	0.3539	-0.1431	0.5	0.0022	-0.017	-0.0557	0.0068	0.0106	0.0353	0.0801	-0.0144	-0.0128	0.1159	-0.0042	-0.0073	0.1133	0.0057	0.1485	107.212	77.3998	10.348
57	0.09	0.0338	0.0441	0.3128	-0.2274	0.4317	-0.0129	-0.0335	-0.0037	0.026	0.0296	0.0781	0.0218	-0.0267	-0.0167	0.1194	-0.0065	-0.0148	0.138	0.0054	0.1631	99.4804	112.2404	20.4293
58	0.0787	0.0186	-0.0889	0.1837	0.0738	0.1538	-0.0161	0.0314	-0.0003	-0.084	0.0123	0.0357	-0.03	-0.0199	0.0038	0.1254	-0.0053	-0.0188	0.1351	0.0119	0.1412	109.1724	113.4396	-1.1197
59	1.0699	-0.4975	0.1405	1.0534	-0.2036	0.5426	-0.037	-0.0546	0.1101	0.0725	0.0325	0.0232	-0.1048	-0.0355	0.0045	0.1265	-0.003	0.0014	0.1342	-0.0147	0.1015	115.6637	122.9175	34.1857
60	0.5037	-0.3967	-0.005	0.7425	-0.1323	0.1068	-0.0195	-0.1007	-0.0841	0.0698	0.0408	0.1818	-0.0276	-0.0756	-0.0212	0.129	0.0033	-0.0024	0.1612	0.0041	0.1856	91.3484	115.6283	25.6366
61	0.814	-0.3902	0.2397	0.5547	0.2014	0.6533	-0.0068	0.094	0.08	-0.1391	0.01	0.091	-0.0788	-0.0832	-0.0032	0.1624	-0.0022	-0.0471	0.1706	0.0437	0.2024	93.1612	128.1877	9.9929
62	0.3486	-0.1871	0.1696	0.6736	-0.5726	0.7049	-0.0003	-0.0305	-0.0244	0.0089	-0.0044	-0.0253	0.0502	0.0253	0.0046	0.1063	-0.0037	0.0025	0.1246	-0.0106	0.1131	130.4728	104.2856	35.6801
63	1.9802	-1.3835	0.7037	3.7096	1.8509	2.2559	0.2582	0.376	-0.1534	-0.2618	-0.4485	0.3557	-0.0059	-0.0708	0.1903	0.2065	0.0002	0	0.2688	-0.0207	0.1908	123.6658	102.6917	17.7247
64	0.4818	-0.2202	0.1367	0.4097	-0.0605	0.2168	-0.0171	-0.015	0.0495	0.0022	0.0084	0.0639	-0.0454	-0.0426	0.0087	0.1219	-0.0037	-0.0043	0.113	0.0022	0.1307	109.5333	126.5364	17.566

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	45 - 87
2	X-RAY DIFFRACTION	2	A	88 - 174
3	X-RAY DIFFRACTION	3	A	175 - 254
4	X-RAY DIFFRACTION	4	A	255 - 339
5	X-RAY DIFFRACTION	5	A	340 - 393
6	X-RAY DIFFRACTION	6	A	394 - 450
7	X-RAY DIFFRACTION	7	A	451 - 461
8	X-RAY DIFFRACTION	8	A	462 - 618
9	X-RAY DIFFRACTION	9	B	43 - 85
10	X-RAY DIFFRACTION	10	B	86 - 172
11	X-RAY DIFFRACTION	11	B	173 - 286
12	X-RAY DIFFRACTION	12	B	287 - 339
13	X-RAY DIFFRACTION	13	B	340 - 388
14	X-RAY DIFFRACTION	14	B	389 - 449
15	X-RAY DIFFRACTION	15	B	450 - 462
16	X-RAY DIFFRACTION	16	B	463 - 619
17	X-RAY DIFFRACTION	17	C	46 - 130
18	X-RAY DIFFRACTION	18	C	131 - 281
19	X-RAY DIFFRACTION	19	C	282 - 339
20	X-RAY DIFFRACTION	20	C	340 - 381
21	X-RAY DIFFRACTION	21	C	382 - 407
22	X-RAY DIFFRACTION	22	C	408 - 453
23	X-RAY DIFFRACTION	23	C	454 - 462
24	X-RAY DIFFRACTION	24	C	463 - 619
25	X-RAY DIFFRACTION	25	D	46 - 131
26	X-RAY DIFFRACTION	26	D	132 - 252
27	X-RAY DIFFRACTION	27	D	253 - 339
28	X-RAY DIFFRACTION	28	D	340 - 379
29	X-RAY DIFFRACTION	29	D	380 - 403
30	X-RAY DIFFRACTION	30	D	404 - 450
31	X-RAY DIFFRACTION	31	D	451 - 462
32	X-RAY DIFFRACTION	32	D	463 - 619
33	X-RAY DIFFRACTION	33	E	43 - 70
34	X-RAY DIFFRACTION	34	E	71 - 142
35	X-RAY DIFFRACTION	35	E	143 - 260
36	X-RAY DIFFRACTION	36	E	261 - 338
37	X-RAY DIFFRACTION	37	E	339 - 383
38	X-RAY DIFFRACTION	38	E	384 - 406
39	X-RAY DIFFRACTION	39	E	407 - 462
40	X-RAY DIFFRACTION	40	E	463 - 618
41	X-RAY DIFFRACTION	41	F	46 - 87
42	X-RAY DIFFRACTION	42	F	88 - 131
43	X-RAY DIFFRACTION	43	F	132 - 281
44	X-RAY DIFFRACTION	44	F	282 - 381
45	X-RAY DIFFRACTION	45	F	382 - 407
46	X-RAY DIFFRACTION	46	F	408 - 454
47	X-RAY DIFFRACTION	47	F	455 - 462
48	X-RAY DIFFRACTION	48	F	463 - 618
49	X-RAY DIFFRACTION	49	G	46 - 85
50	X-RAY DIFFRACTION	50	G	86 - 130
51	X-RAY DIFFRACTION	51	G	131 - 281
52	X-RAY DIFFRACTION	52	G	282 - 339
53	X-RAY DIFFRACTION	53	G	340 - 393
54	X-RAY DIFFRACTION	54	G	394 - 450
55	X-RAY DIFFRACTION	55	G	451 - 462
56	X-RAY DIFFRACTION	56	G	463 - 618
57	X-RAY DIFFRACTION	57	H	46 - 121
58	X-RAY DIFFRACTION	58	H	122 - 168
59	X-RAY DIFFRACTION	59	H	169 - 246
60	X-RAY DIFFRACTION	60	H	247 - 292
61	X-RAY DIFFRACTION	61	H	293 - 359
62	X-RAY DIFFRACTION	62	H	360 - 450
63	X-RAY DIFFRACTION	63	H	451 - 462
64	X-RAY DIFFRACTION	64	H	463 - 618

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