PDB-3qxq: Structure of the bacterial cellulose synthase subunit Z in comple...

ID or keywords:

Entry

Database: PDB / ID: 3qxq

Title

Structure of the bacterial cellulose synthase subunit Z in complex with cellopentaose

Components

Endoglucanase

Keywords

HYDROLASE / GH8 glycoside hydrolase / cellulose synthesis

Function / homology

Function and homology information

cellulase / cellulase activity / cellulose catabolic process / extracellular region
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 2.2 Å

Authors

Zimmer, J.

Citation

Journal: J.Biol.Chem. / Year: 2011
Title: Apo- and cellopentaose-bound structures of the bacterial cellulose synthase subunit BcsZ.
Authors: Mazur, O. / Zimmer, J.

History

Deposition	Mar 2, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 30, 2011	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Aug 10, 2011	Group: Database references
Revision 2.0	Jul 29, 2020	Group: Atomic model / Data collection ...Atomic model / Data collection / Database references / Derived calculations / Non-polymer description / Structure summary Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / chem_comp / entity / entity_name_com / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_molecule_features / pdbx_nonpoly_scheme / struct_conn / struct_ref_seq_dif / struct_site / struct_site_gen Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.occupancy / _atom_site.type_symbol / _atom_site_anisotrop.U[1][1] / _atom_site_anisotrop.U[1][2] / _atom_site_anisotrop.U[1][3] / _atom_site_anisotrop.U[2][2] / _atom_site_anisotrop.U[2][3] / _atom_site_anisotrop.U[3][3] / _atom_site_anisotrop.pdbx_auth_asym_id / _atom_site_anisotrop.pdbx_auth_atom_id / _atom_site_anisotrop.pdbx_auth_comp_id / _atom_site_anisotrop.pdbx_auth_seq_id / _atom_site_anisotrop.pdbx_label_atom_id / _atom_site_anisotrop.pdbx_label_comp_id / _atom_site_anisotrop.type_symbol / _chem_comp.formula / _chem_comp.formula_weight / _chem_comp.id / _chem_comp.name / _chem_comp.type / _entity.formula_weight / _entity.pdbx_description / _entity.type / _struct_ref_seq_dif.details Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1	Feb 21, 2024	Group: Data collection / Database references / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	3qxq.cif.gz	562.4 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	3qxq_validation.pdf.gz	1.3 MB	Display	wwPDB validaton report
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Data in XML	3qxq_validation.xml.gz	31.3 KB	Display
Data in CIF	3qxq_validation.cif.gz	49.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qx/3qxq ftp://data.pdbj.org/pub/pdb/validation_reports/qx/3qxq	HTTPS FTP

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Related structure data

Related structure data	3qxfC C: citing same article (ref.)
Similar structure data	3qxf-4 3qxf-2 6y8f-d 6hfs-d 3qxf-1 3qxf-3 5y6t-d 3quw-1 1lrm-d 6zbw-2 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

3qxfC

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	#254 - Feb 2021 Cellulose Synthase similarity (1) #74 - Feb 2006 alpha-Amylase similarity (2)

Deposited unit

A: Endoglucanase

B: Endoglucanase

C: Endoglucanase

D: Endoglucanase

hetero molecules

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

1

A: Endoglucanase

hetero molecules

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

2

B: Endoglucanase

hetero molecules

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

3

C: Endoglucanase

hetero molecules

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

4

D: Endoglucanase

hetero molecules

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

Unit cell

Length a, b, c (Å)	90.678, 99.605, 93.073
Angle α, β, γ (deg.)	90.00, 102.98, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein

Endoglucanase / Carboxymethylcellulase / CMCase / Cellulase / Endo-1 / 4-beta-glucanase

Mass: 40598.582 Da / Num. of mol.: 4 / Mutation: E55Q
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Escherichia coli (E. coli) / Strain: K12 / Gene: bcsZ, bcsC, yhjM, b3531, JW3499 / Production host:

Escherichia coli (E. coli) / References: UniProt: P37651, cellulase

#2: Polysaccharide

beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D- ... / beta-cellopentaose

Type: oligosaccharide, Oligosaccharide / Class: Metabolism / Mass: 828.719 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Details: oligosaccharide / References: beta-cellopentaose

Descriptor	Type	Program
DGlcpb1-4DGlcpb1-4DGlcpb1-4DGlcpb1-4DGlcpb1-ROH	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/1,5,4/[a2122h-1b_1-5]/1-1-1-1-1/a4-b1_b4-c1_c4-d1_d4-e1	WURCS	PDB2Glycan 1.1.0
[][b-D-Glcp]{[(4+1)][b-D-Glcp]{[(4+1)][b-D-Glcp]{[(4+1)][b-D-Glcp]{[(4+1)][b-D-Glcp]{}}}}}	LINUCS	PDB-CARE

#3: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 617 / 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: 2.39 Å³/Da / Density % sol: 48.57 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 12-18% PEG3350, 50mM sodium citrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 0.97242 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Oct 4, 2010
Radiation	Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97242 Å / Relative weight: 1
Reflection	Resolution: 2.2→50 Å / Num. all: 108218 / Num. obs: 81078 / % possible obs: 99 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2
Reflection shell	Resolution: 2.2→2.24 Å / Redundancy: 3.2 % / Mean I/σ(I) obs: 2.65 / R_sym value: 0.57 / % possible all: 96.8

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHASER		phasing
REFMAC	5.5.0109	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Resolution: 2.2→35 Å / Cor.coef. F_o:F_c: 0.953 / Cor.coef. F_o:F_c free: 0.915 / SU B: 11.903 / SU ML: 0.138 / Cross valid method: THROUGHOUT / ESU R Free: 0.2 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.22742	4040	5 %	RANDOM
R_work	0.16774	-	-	-
obs	0.17076	76666	98.58 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 14.188 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-2.28 Å²	0 Å²	-0.63 Å²
2-	-	3.95 Å²	-0 Å²
3-	-	-	-1.96 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→35 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10912	0	224	617	11753

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.005	0.022	11485
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	0.87	1.962	15621
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.422	5	1350
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.404	23.625	549
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.266	15	1851
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.616	15	85
X-RAY DIFFRACTION	r_chiral_restr	0.063	0.2	1641
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.021	8789
X-RAY DIFFRACTION	r_gen_planes_other
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	1.809	1.5	6743
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.434	2	10806
X-RAY DIFFRACTION	r_scbond_it	4.755	3	4742
X-RAY DIFFRACTION	r_scangle_it	6.139	4.5	4814
X-RAY DIFFRACTION	r_rigid_bond_restr	3.102	3	11485
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.2→2.257 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.275	282	-
R_work	0.182	5546	-
obs	-	-	97.51 %

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	3.7501	3.2687	2.2786	4.4621	3.7421	3.2998	-0.1719	0.2112	0.3922	-0.221	0.1931	0.0598	-0.1666	0.1197	-0.0212	0.1015	0.016	0.0171	0.1084	0.0727	0.2114	-17.3975	23.2323	-16.0186
2	3.2324	0.0289	0.6369	1.6578	0.8449	1.8596	0.0284	0.4277	-0.1311	-0.2309	0.0181	-0.0608	0.0711	-0.0245	-0.0465	0.0979	0.0208	0.0011	0.1488	-0.0054	0.0363	-29.6223	13.9395	-21.317
3	3.8812	1.3361	1.661	1.7209	-0.1939	1.2051	-0.2134	0.1988	0.2901	-0.0089	0.105	0.0281	-0.179	0.0039	0.1083	0.1391	0.0838	0.0616	0.1114	0.0943	0.1253	-30.0022	25.2554	-16.0843
4	3.3979	-3.7111	0.5114	4.1472	-0.2672	2.4135	0.2485	0.1405	0.0364	-0.3625	-0.1435	0.0095	-0.2671	-0.4107	-0.105	0.1195	0.002	0.0002	0.1764	0.0818	0.1204	-43.2969	21.6838	-19.1816
5	1.601	0.5176	-0.2735	1.0754	0.3319	3.0256	-0.0067	0.27	-0.093	-0.1599	-0.0598	0.1743	0.1407	-0.2719	0.0665	0.0986	0.0024	-0.0204	0.1887	0.0302	0.1164	-44.1256	13.3994	-19.3851
6	1.0775	0.6538	-0.139	3.7054	-0.0404	0.9507	0.024	0.1226	0.391	0.0182	-0.0148	0.0756	-0.1192	-0.1169	-0.0093	0.078	0.0423	0.0069	0.0552	0.0393	0.1545	-34.1817	24.8775	-6.4659
7	1.8542	1.0512	-0.5472	2.0709	-1.7226	1.9354	0.0561	0.1186	0.4265	0.1289	0.1025	0.1837	-0.2403	-0.2324	-0.1586	0.1167	0.0751	0.0311	0.1013	0.0192	0.1722	-42.0381	27.2334	-4.9801
8	2.1829	-0.4822	-1.3311	0.5662	-0.6812	2.9427	-0.1094	0.0241	-0.2178	-0.0091	0.1226	0.1248	0.1436	-0.3856	-0.0132	0.0934	-0.014	0.015	0.1416	-0.0078	0.0824	-45.2994	10.0323	3.3167
9	1.6388	0.1636	-2.0601	0.1469	-0.3227	2.6949	0.1	-0.108	0.0614	0.1191	-0.0262	-0.0136	-0.2412	0.1354	-0.0738	0.1027	0.0016	-0.0127	0.0238	-0.0105	0.0933	-32.5034	16.8752	1.2943
10	0.5016	-0.5266	0.3971	4.6637	-1.8935	1.1131	-0.035	-0.2045	0.2287	0.3437	-0.0411	-0.202	-0.222	-0.0772	0.0761	0.1304	0.0226	0.0313	0.1111	-0.0847	0.142	-36.1748	20.7509	7.6112
11	3.9779	-0.1365	-1.3653	1.7956	-0.1991	2.4376	-0.1213	-0.1408	-0.3822	0.0744	0.045	0.2305	0.294	-0.3771	0.0763	0.111	-0.035	-0.0073	0.1007	0.017	0.1108	-38.0529	2.1985	8.9017
12	3.3632	0.1339	-0.3778	0.9714	0.4882	4.0118	-0.1175	0.1745	0.0255	-0.1834	0.0018	0.1317	0.0487	-0.2336	0.1157	0.0651	0.0013	-0.0127	0.029	0.0043	0.0366	-27.8054	8.2029	0.2098
13	2.5246	-1.185	-0.4475	9.0193	-2.2021	3.6834	-0.0733	-0.4428	0.3608	0.8214	0.2077	0.0371	-0.4493	-0.1279	-0.1343	0.1543	0.0129	-0.0212	0.1058	-0.0655	0.1273	-23.3162	16.4117	11.5682
14	5.5972	-5.0125	-4.0869	4.8104	3.38	3.2306	-0.1647	-0.1709	-0.1901	0.02	-0.0152	0.0986	0.2385	0.262	0.1798	0.1453	0.0364	-0.0437	0.1012	0.0519	0.1386	-17.1379	3.02	6.551
15	5.9049	-0.1588	-2.5902	1.745	0.0724	1.4711	-0.2136	-0.1848	-0.5501	0.1367	0.0062	-0.2139	0.1407	0.0702	0.2074	0.1248	-0.0032	-0.0251	0.0137	0.0123	0.1225	-20.5459	-0.8685	3.0409
16	2.5781	0.0468	-0.3302	4.4764	-1.6297	2.4339	0.0281	0.2408	-0.2054	0.0023	0.1256	-0.1276	0.1897	-0.102	-0.1538	0.0477	0.0098	0.0027	0.0305	-0.0061	0.087	-19.5919	3.3008	-3.1732
17	12.2596	0.2854	-1.0557	0.0288	0.2477	3.6069	-0.1079	-0.9374	0.4076	-0.0156	-0.0062	0.009	-0.2665	0.1436	0.1142	0.1508	0.006	-0.0491	0.0747	-0.0128	0.173	-11.4161	12.3532	4.161
18	4.1642	-0.8342	2.0125	0.8535	-0.3845	3.0798	0.1255	0.4034	-0.1517	-0.0801	-0.0647	-0.0238	0.0426	-0.04	-0.0609	0.0757	0.0094	0.0135	0.0678	-0.005	0.0985	-17.2113	10.011	-10.9399
19	5.7291	1.1528	-4.2213	1.4579	-3.8319	10.4314	-0.1367	0.4459	-0.4672	-0.1985	0.0925	0.073	0.4623	-0.301	0.0442	0.1215	0.0162	-0.0732	0.0883	-0.0431	0.2083	0.4897	7.21	-15.3737
20	2.3788	0.3702	-0.515	1.659	-0.2117	2.0205	0.0074	0.4312	-0.0555	-0.201	0.0714	-0.01	0.0969	0.095	-0.0787	0.0967	0.0337	-0.0157	0.1613	-0.0403	0.0552	12.983	10.2004	-17.6462
21	5.9893	0.4257	1.0802	7.2379	1.5186	0.4861	-0.0237	0.3645	-0.1836	-0.1105	0.1286	-0.3851	-0.0055	0.0916	-0.105	0.1549	0.056	0.008	0.1962	-0.0446	0.0839	25.9663	7.3839	-17.2412
22	0.6001	0.202	0.1183	0.4392	1.2138	4.2252	-0.1054	0.3065	-0.0331	-0.1314	0.0559	-0.0303	-0.1558	0.1845	0.0495	0.1212	0.0522	0.0314	0.3038	0.0087	0.1386	26.615	15.1399	-19.6263
23	4.4687	5.355	-3.585	11.1455	-4.327	2.8817	0.0042	0.2501	-0.0473	0.2218	-0.0312	-0.3396	0.0036	-0.171	0.0269	0.0762	0.0565	-0.0233	0.1803	-0.0014	0.0342	21.8042	16.273	-6.6047
24	2.0319	0.7745	-0.1786	3.3919	-0.6325	1.1286	0.001	0.0901	-0.3632	-0.0472	-0.0271	-0.0379	0.2316	0.1201	0.0261	0.1343	0.0721	-0.0166	0.0505	-0.0433	0.1214	16.5317	0.8055	-4.3272
25	1.7218	-0.3476	-0.4619	3.2713	3.3116	3.3936	0.0579	0.1905	-0.1904	0.201	0.2668	-0.3845	0.2025	0.3058	-0.3247	0.1148	0.0592	-0.0321	0.1254	0.0102	0.1551	29.3695	12.7606	1.1193
26	2.6511	0.0717	1.3811	0.6443	1.0504	2.7517	-0.0392	0.2416	0.0955	-0.0489	0.108	-0.17	-0.299	0.3718	-0.0687	0.143	-0.0226	-0.0234	0.0749	0.0366	0.133	27.4012	24.3989	1.2155
27	1.4957	0.364	0.5265	2.9262	0.2324	0.2635	0.0762	-0.0436	-0.0999	0.3354	-0.0148	0.0353	0.1326	0.0175	-0.0614	0.1666	0.0304	-0.0207	0.0322	0.0093	0.065	18.54	14.7524	7.5201
28	6.1025	-4.7263	-2.9678	3.7918	1.4471	7.1518	-0.0275	-0.3271	0.5377	0.0304	0.2495	-0.3944	-0.2562	-0.1045	-0.222	0.1016	0.0074	-0.0097	0.0444	-0.0922	0.2989	11.6581	33.8647	7.8316
29	1.1503	-1.1471	0.8066	1.8191	-0.0754	2.3082	-0.1235	0.2389	0.2642	0.0235	0.032	-0.1658	-0.3396	0.3874	0.0914	0.0966	-0.0623	0.0101	0.1618	0.0917	0.1784	22.2108	33.3232	4.4728
30	2.9049	0.9973	-0.5613	4.2172	0.2259	3.251	-0.1035	0.1841	0.0306	-0.3923	0.0204	-0.113	0.0019	0.2828	0.0831	0.0467	-0.0002	-0.0161	0.046	0.0152	0.1053	10.5302	25.7368	-1.931
31	1.3613	-0.9975	2.8052	8.1394	2.7044	8.8476	0.117	-0.1409	-0.0896	0.9995	0.0946	-0.0281	0.8802	-0.2735	-0.2116	0.2906	0.0019	0.0325	0.1956	0.0238	0.2278	6.4911	16.7287	12.1184
32	6.6972	-2.9078	3.7986	6.254	-2.271	3.1827	-0.0092	-0.3075	0.3238	0.1971	-0.0528	0.0906	-0.2087	0.0041	0.062	0.0796	-0.0274	0.0539	0.0485	-0.0293	0.1854	2.6658	29.9352	5.9496
33	3.4255	0.6404	1.4521	1.6283	0.7893	1.4835	-0.0526	0.1346	0.4619	-0.121	-0.0318	0.2101	-0.2877	0.0445	0.0844	0.1004	0.0013	0.0042	0.0496	0.0413	0.1865	2.7075	31.8179	-3.6361
34	10.6845	3.899	5.8488	2.5822	2.3449	7.9017	0.0218	-0.7816	-0.2549	0.2491	-0.0161	0.2145	-0.2272	-0.464	-0.0056	0.1011	0.0571	0.0404	0.1331	0.0495	0.2095	-7.7453	23.0446	3.8052
35	5.8723	-0.9022	-3.8819	1.2505	1.1294	4.3974	-0.0064	0.5821	0.0038	-0.0896	-0.1511	0.0589	-0.0196	-0.0868	0.1575	0.0656	0.0103	-0.0203	0.1291	0.0334	0.1777	-4.9466	22.6914	-11.2311
36	0.5888	1.0985	-1.6573	4.0422	-0.6498	7.8654	0.0345	-0.0156	0.0224	-0.2025	0.011	-0.0169	-0.3678	0.2603	-0.0456	0.079	0.0432	-0.0114	0.1519	0.0407	0.1168	6.1189	18.8245	-12.3027
37	4.7049	-4.1531	-1.6488	4.5614	3.7366	6.4773	-0.0939	-0.1948	-0.4154	0.1406	0.1375	0.2509	0.1446	0.0941	-0.0435	0.1492	-0.0116	-0.0506	0.2624	0.0997	0.2122	-19.6405	6.4498	-39.5932
38	2.7235	-0.8926	-0.0122	1.3837	0.9925	2.2802	-0.0462	-0.287	0.2692	0.1375	0.0367	-0.1421	-0.1735	0.0591	0.0094	0.1467	-0.0284	0.0132	0.2103	-0.005	0.0555	-30.1058	18.2701	-37.9585
39	3.9829	-2.0333	-1.9135	1.1378	1.116	1.6001	-0.1076	-0.1999	-0.2288	0.1772	0.0786	0.1182	0.3186	-0.0634	0.029	0.1768	-0.0383	-0.0214	0.163	0.0634	0.0902	-32.1517	5.5273	-40.7316
40	3.0961	3.0094	-2.309	4.5114	-1.3455	3.1504	0.2572	0.0344	0.1387	0.2552	-0.1129	0.2644	0.0112	-0.2265	-0.1443	0.1244	-0.0025	0.0052	0.2059	0.009	0.0848	-44.3039	13.8438	-39.2533
41	1.1409	-0.2105	0.2835	0.5422	-0.8201	2.2599	-0.033	-0.3532	0.1212	0.2413	-0.0088	0.1508	-0.4145	-0.2017	0.0418	0.2004	0.0217	0.0705	0.2699	-0.063	0.1877	-42.9045	21.978	-39.1577
42	2.1618	-1.7357	-1.9163	18.8994	1.9055	1.7083	0.0497	-0.1453	-0.0512	-0.3444	-0.0684	0.6596	-0.0932	0.1087	0.0186	0.0925	0.0256	0.0013	0.2021	-0.0105	0.0261	-38.2236	18.1697	-51.5114
43	1.1567	-0.9608	0.2049	3.22	-0.2136	1.2761	0.1061	-0.159	-0.3811	0.1733	-0.056	0.2657	0.2943	0.0662	-0.0502	0.1371	-0.0307	-0.0145	0.139	0.0327	0.1431	-37.6666	2.119	-48.9653
44	0.6364	0.3404	-1.1035	3.1795	-3.4424	4.773	0.0161	0.0368	-0.0679	-0.2933	0.1937	0.3253	0.2285	-0.4092	-0.2098	0.0834	-0.0029	-0.0187	0.2168	-0.0082	0.1077	-46.4903	15.2972	-58.9468
45	2.1535	-0.2208	0.1212	0.8939	-0.6277	3.1727	-0.012	-0.1948	0.2148	-0.0711	0.0324	0.2956	-0.3622	-0.1765	-0.0204	0.1484	0.0202	-0.0209	0.0587	-0.0291	0.1666	-41.6295	24.7288	-61.7311
46	2.3252	0.7224	1.2616	4.5505	-0.9646	1.1256	0.1588	0.0294	-0.1861	-0.3168	-0.0236	0.1691	0.2082	0.0153	-0.1352	0.1324	-0.0027	-0.0174	0.0648	-0.0137	0.0907	-36.7544	9.025	-62.0516
47	8.0604	3.8594	-1.0834	3.2077	0.7381	6.912	-0.0596	0.1432	-0.242	-0.3103	-0.0007	-0.3213	0.3576	0.0991	0.0603	0.1624	0.0501	0.0263	0.0194	-0.0039	0.0911	-32.3727	19.0568	-69.3036
48	8.4921	0.6071	-1.6009	4.4996	-1.2387	2.5046	0.2359	0.3809	0.4302	-0.2097	-0.0378	-0.2143	0.0276	0.3766	-0.1981	0.1312	-0.014	-0.0032	0.1468	0.0164	0.0887	-22.6181	27.8121	-67.6508
49	4.3389	0.0273	2.1621	1.0872	-1.0422	3.5099	-0.1669	-0.0644	0.5251	0.0757	0.0572	0.1535	-0.534	0.1548	0.1097	0.191	-0.0074	-0.008	0.0858	-0.0223	0.1344	-35.2966	31.1296	-66.9241
50	1.0382	-0.4878	0.663	4.5167	-0.0194	3.2822	-0.119	-0.1557	0.1783	0.2759	0.0818	0.3182	-0.3053	-0.185	0.0372	0.0825	-0.0031	0.0138	0.1476	-0.0184	0.0733	-25.26	24.4823	-57.3053
51	2.1206	0.0595	0.519	3.3359	0.3595	2.477	-0.0045	0.1449	-0.0982	-0.2944	-0.0577	-0.0629	0.0481	0.0863	0.0622	0.11	0.0201	0.0215	0.1392	0.0042	0.0445	-19.5359	15.7047	-66.5015
52	5.1088	-1.0439	3.135	1.549	-0.3761	2.1691	-0.1289	0.1234	0.5469	0.1391	-0.152	-0.2989	-0.2244	0.1785	0.281	0.201	-0.0838	0.0113	0.1401	0.024	0.1696	-15.7313	30.7734	-59.9839
53	1.9861	0.0747	0.3476	1.2476	-0.9143	1.5968	0.0136	-0.0836	0.0393	0.0292	-0.0618	-0.1079	-0.0343	0.1901	0.0482	0.0838	-0.0074	-0.0061	0.1857	-0.0031	0.0955	-11.8728	18.2286	-51.8388
54	0.0937	-0.5571	-0.2748	4.2069	2.9296	6.2932	0.0148	-0.0309	0.0079	-0.072	0.0514	0.2207	-0.3592	0.0004	-0.0662	0.0912	-0.0055	0.031	0.2208	0.0009	0.1526	-22.1326	18.0097	-45.7307
55	5.8518	0.2331	2.3729	5.0145	-2.2729	3.4849	-0.0518	-0.0766	0.6322	0.0523	0.139	0.2306	-0.2631	-0.2434	-0.0873	0.1356	0.0218	-0.0214	0.2473	-0.0099	0.1562	0.8807	17.45	-42.9272
56	3.7122	-0.6688	0.4617	1.5311	-0.6382	3.0397	0.018	-0.2239	-0.2727	0.2845	0.0756	-0.0134	0.2083	0.05	-0.0937	0.1621	0.0109	-0.0211	0.3035	-0.0254	0.0919	11.0785	6.4575	-34.9627
57	3.0961	-1.152	1.2697	0.5087	-0.7802	1.914	-0.0022	0.0521	0.27	0.0628	0.0112	-0.0915	-0.1692	0.1142	-0.009	0.1308	0.0121	0.0112	0.2999	-0.0368	0.1312	13.9218	15.4294	-43.2279
58	2.6171	-0.9621	-0.4195	3.93	-0.3793	0.1563	-0.0106	-0.0922	-0.0854	0.0164	-0.0035	-0.2089	0.0112	0.0686	0.0141	0.1289	0.0363	-0.0391	0.3537	-0.0459	0.207	25.5381	9.3627	-37.7571
59	0.3695	-0.0651	0.2031	1.4543	0.5479	2.566	0.0198	-0.0998	-0.1628	0.1011	-0.0995	-0.1817	0.2816	0.121	0.0797	0.1595	0.0713	-0.0437	0.3568	-0.0154	0.2806	25.0838	1.4337	-35.7414
60	2.223	0.4401	0.1699	1.8496	-0.9658	2.4839	0.0005	0.3739	0.1673	-0.0066	0.0711	-0.2686	0.0561	0.313	-0.0716	0.0754	0.0278	0.0047	0.3447	-0.0187	0.1483	17.7769	12.538	-51.3875
61	3.3493	-1.3918	-0.2025	2.2658	-0.4153	1.1653	0.1103	0.1263	-0.0132	-0.1628	-0.1359	-0.0288	-0.0793	0.1137	0.0256	0.1668	-0.0033	-0.0049	0.4029	-0.0158	0.2297	26.6929	14.4786	-51.7007
62	1.6193	-0.7486	-5.1808	3.1997	0.6723	17.6339	0.2906	-0.0116	-0.0192	-0.7688	-0.2125	0.2727	-0.5815	0.0739	-0.0781	0.2242	0.0994	0.0036	0.4541	-0.1304	0.3321	27.9802	-4.0542	-60.6783
63	2.9871	-0.7055	-0.9691	0.8061	0.57	1.5527	-0.0006	0.0721	-0.3437	-0.0842	-0.0004	-0.2217	0.1826	0.0808	0.001	0.2475	0.0689	-0.0095	0.3927	-0.082	0.3193	23.8888	-7.7703	-56.5436
64	5.1961	-0.0515	3.3692	4.4138	-8.8909	19.9701	0.5138	0.4147	-0.0245	0.0645	-0.1691	0.1853	0.1562	0.707	-0.3446	0.1519	0.0682	-0.0253	0.4042	-0.0748	0.1374	14.0996	2.8713	-57.1771
65	0.7217	0.5704	-0.5263	5.8936	-0.0884	0.4221	-0.0911	0.0121	-0.0396	-0.4147	0.1091	-0.0563	0.0502	0.0833	-0.0179	0.2579	0.0336	0.0157	0.4549	-0.0678	0.2162	18.5338	3.8389	-64.0144
66	0.7644	0.3064	0.9078	1.6895	0.5382	1.1879	0.034	0.1507	-0.1663	-0.0767	-0.043	-0.0274	0.0691	0.1512	0.0091	0.3173	0.077	0.0363	0.3844	-0.0701	0.4402	14.9616	-14.7403	-60.353
67	3.0469	-1.7712	-1.5781	1.5329	-0.3081	3.8874	-0.2483	0.1085	-0.4168	0.1999	-0.1438	0.1655	0.188	0.258	0.3921	0.3041	0.0613	-0.0401	0.2935	-0.0276	0.2719	8.2488	-10.7606	-50.9216
68	4.296	1.477	0.107	2.008	-1.8528	4.05	-0.1261	0.2745	0.235	-0.0114	0.0188	-0.2318	0.1079	0.2243	0.1073	0.1792	0.054	-0.0475	0.2641	-0.0285	0.1499	6.0355	2.8416	-57.505
69	4.3766	-2.7551	-2.2393	16.1751	4.5064	1.8112	0.2436	0.2783	0.2827	-1.1394	-0.0134	-0.5406	-0.3619	-0.1065	-0.2302	0.4301	0.0242	-0.0132	0.4514	-0.0052	0.2546	5.8447	5.324	-68.9851
70	0.9797	-0.0293	-0.3763	1.8495	1.0154	0.9084	-0.0323	0.2347	-0.2995	-0.0373	-0.0021	-0.0184	0.1912	-0.0049	0.0344	0.2663	0.0338	-0.0389	0.2881	-0.0501	0.2587	-1.5021	-8.7927	-58.0477
71	1.07	-0.1903	-0.3469	4.0449	1.7692	0.8504	-0.1345	0.1157	-0.367	0.1784	0.1146	-0.1265	0.1634	0.0106	0.0199	0.2934	0.0296	-0.0625	0.2847	-0.0063	0.2063	-1.6759	-6.5313	-49.8078
72	3.5726	1.0984	0.9704	1.262	0.7894	1.8075	0.0449	-0.0578	-0.1963	-0.0264	0.0581	0.0169	-0.0194	0.128	-0.103	0.1374	0.0384	-0.0264	0.1933	0.0172	0.1014	-3.3794	2.9607	-47.9754

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	23 - 28
2	X-RAY DIFFRACTION	2	A	29 - 56
3	X-RAY DIFFRACTION	3	A	57 - 79
4	X-RAY DIFFRACTION	4	A	80 - 87
5	X-RAY DIFFRACTION	5	A	88 - 112
6	X-RAY DIFFRACTION	6	A	113 - 131
7	X-RAY DIFFRACTION	7	A	132 - 157
8	X-RAY DIFFRACTION	8	A	158 - 180
9	X-RAY DIFFRACTION	9	A	181 - 186
10	X-RAY DIFFRACTION	10	A	187 - 213
11	X-RAY DIFFRACTION	11	A	214 - 235
12	X-RAY DIFFRACTION	12	A	236 - 254
13	X-RAY DIFFRACTION	13	A	255 - 269
14	X-RAY DIFFRACTION	14	A	270 - 275
15	X-RAY DIFFRACTION	15	A	276 - 290
16	X-RAY DIFFRACTION	16	A	291 - 305
17	X-RAY DIFFRACTION	17	A	306 - 314
18	X-RAY DIFFRACTION	18	A	315 - 340
19	X-RAY DIFFRACTION	19	B	23 - 30
20	X-RAY DIFFRACTION	20	B	31 - 79
21	X-RAY DIFFRACTION	21	B	80 - 87
22	X-RAY DIFFRACTION	22	B	88 - 112
23	X-RAY DIFFRACTION	23	B	113 - 118
24	X-RAY DIFFRACTION	24	B	119 - 142
25	X-RAY DIFFRACTION	25	B	143 - 157
26	X-RAY DIFFRACTION	26	B	158 - 181
27	X-RAY DIFFRACTION	27	B	182 - 211
28	X-RAY DIFFRACTION	28	B	212 - 216
29	X-RAY DIFFRACTION	29	B	217 - 235
30	X-RAY DIFFRACTION	30	B	236 - 254
31	X-RAY DIFFRACTION	31	B	255 - 264
32	X-RAY DIFFRACTION	32	B	265 - 275
33	X-RAY DIFFRACTION	33	B	276 - 307
34	X-RAY DIFFRACTION	34	B	308 - 312
35	X-RAY DIFFRACTION	35	B	313 - 329
36	X-RAY DIFFRACTION	36	B	330 - 340
37	X-RAY DIFFRACTION	37	C	23 - 30
38	X-RAY DIFFRACTION	38	C	31 - 60
39	X-RAY DIFFRACTION	39	C	61 - 79
40	X-RAY DIFFRACTION	40	C	80 - 87
41	X-RAY DIFFRACTION	41	C	88 - 112
42	X-RAY DIFFRACTION	42	C	113 - 118
43	X-RAY DIFFRACTION	43	C	119 - 143
44	X-RAY DIFFRACTION	44	C	144 - 157
45	X-RAY DIFFRACTION	45	C	158 - 181
46	X-RAY DIFFRACTION	46	C	182 - 202
47	X-RAY DIFFRACTION	47	C	203 - 212
48	X-RAY DIFFRACTION	48	C	213 - 218
49	X-RAY DIFFRACTION	49	C	219 - 235
50	X-RAY DIFFRACTION	50	C	236 - 251
51	X-RAY DIFFRACTION	51	C	252 - 275
52	X-RAY DIFFRACTION	52	C	276 - 294
53	X-RAY DIFFRACTION	53	C	295 - 329
54	X-RAY DIFFRACTION	54	C	330 - 340
55	X-RAY DIFFRACTION	55	D	23 - 27
56	X-RAY DIFFRACTION	56	D	28 - 55
57	X-RAY DIFFRACTION	57	D	56 - 78
58	X-RAY DIFFRACTION	58	D	79 - 87
59	X-RAY DIFFRACTION	59	D	88 - 112
60	X-RAY DIFFRACTION	60	D	113 - 132
61	X-RAY DIFFRACTION	61	D	133 - 151
62	X-RAY DIFFRACTION	62	D	152 - 157
63	X-RAY DIFFRACTION	63	D	158 - 181
64	X-RAY DIFFRACTION	64	D	182 - 186
65	X-RAY DIFFRACTION	65	D	187 - 212
66	X-RAY DIFFRACTION	66	D	213 - 235
67	X-RAY DIFFRACTION	67	D	236 - 245
68	X-RAY DIFFRACTION	68	D	246 - 255
69	X-RAY DIFFRACTION	69	D	256 - 263
70	X-RAY DIFFRACTION	70	D	264 - 289
71	X-RAY DIFFRACTION	71	D	290 - 305
72	X-RAY DIFFRACTION	72	D	306 - 340

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Yorodumi