PDB-6oad: 2.05 Angstrom Resolution Crystal Structure of Aminopeptidase B fr...

ID or keywords:

Entry

Database: PDB / ID: 6oad

Title

2.05 Angstrom Resolution Crystal Structure of Aminopeptidase B from Escherichia coli str. K-12 substr. MG1655.

Components

Peptidase B

Keywords

HYDROLASE / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID / Aminopeptidase B

Function / homology

Function and homology information

PepB aminopeptidase / peptide catabolic process / metalloaminopeptidase activity / aminopeptidase activity / peptidase activity / manganese ion binding / proteolysis / identical protein binding / cytoplasm / cytosol
Similarity search - Function

Biological species

Escherichia coli str. K-12 substr. MG1655 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.05 Å

Authors

Minasov, G. / Shuvalova, L. / Wawrzak, Z. / Kiryukhina, O. / Grimshaw, S. / Kwon, K. / Satchell, K.J.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: Protein Sci. / Year: 2020
Title: Comparison of metal-bound and unbound structures of aminopeptidase B proteins from Escherichia coli and Yersinia pestis.
Authors: Minasov, G. / Lam, M.R. / Rosas-Lemus, M. / Slawek, J. / Woinska, M. / Shabalin, I.G. / Shuvalova, L. / Palsson, B.O. / Godzik, A. / Minor, W. / Satchell, K.J.F.

History

Deposition	Mar 15, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 27, 2019	Provider: repository / Type: Initial release
Revision 1.1	Apr 24, 2019	Group: Data collection / Refinement description / Category: refine / software Item: _refine.pdbx_method_to_determine_struct / _refine.pdbx_starting_model / _software.name
Revision 1.2	Jan 27, 2021	Group: Database references / Derived calculations Category: citation / citation_author ...citation / citation_author / pdbx_struct_conn_angle / struct_conn Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id
Revision 1.3	Apr 7, 2021	Group: Database references / Category: citation / citation_author
Revision 1.4	Oct 11, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6oad.cif.gz	1.9 MB	Display	PDBx/mmCIF format
PDB format	pdb6oad.ent.gz	1.6 MB	Display	PDB format
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Validation report

Summary document	6oad_validation.pdf.gz	318.1 KB	Display	wwPDB validaton report
Full document	6oad_full_validation.pdf.gz	320.6 KB	Display
Data in XML	6oad_validation.xml.gz	3.3 KB	Display
Data in CIF	6oad_validation.cif.gz	67.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/oa/6oad ftp://data.pdbj.org/pub/pdb/validation_reports/oa/6oad	HTTPS FTP

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Related structure data

Related structure data	6ov8C 3ij3S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6ov8-d 6cxd-1 3ryo-1 4nhy-d 5ihz-d 5w2m-d 3ryo-2 6wvv-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: CSGID-IDP96093

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#244 - Apr 2020 Photosynthetic Supercomplexes similarity (1) #49 - Jan 2004 Carbonic Anhydrase similarity (1) #59 - Nov 2004 Photosystem II similarity (1)

Deposited unit

A: Peptidase B

B: Peptidase B

C: Peptidase B

D: Peptidase B

E: Peptidase B

F: Peptidase B

G: Peptidase B

H: Peptidase B

I: Peptidase B

J: Peptidase B

K: Peptidase B

L: Peptidase B

hetero molecules

565 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Peptidase B

B: Peptidase B

C: Peptidase B

D: Peptidase B

E: Peptidase B

F: Peptidase B

hetero molecules

defined by author&software
282 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

G: Peptidase B

H: Peptidase B

I: Peptidase B

J: Peptidase B

K: Peptidase B

L: Peptidase B

hetero molecules

defined by author&software
282 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	150.667, 114.761, 161.171
Angle α, β, γ (deg.)	90.00, 92.02, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein	Peptidase B / Aminopeptidase B Mass: 46502.270 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli str. K-12 substr. MG1655 (bacteria) Gene: pepB, D8B36_06045 / Variant: MG1655 / Plasmid: pMCSG53 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / Variant (production host): magic References: UniProt: A0A387CSU7, UniProt: P37095*PLUS, PepB aminopeptidase

#1: Protein

Peptidase B / Aminopeptidase B

Mass: 46502.270 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Escherichia coli str. K-12 substr. MG1655 (bacteria)
Gene: pepB, D8B36_06045 / Variant: MG1655 / Plasmid: pMCSG53 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / Variant (production host): magic
References: UniProt: A0A387CSU7, UniProt: P37095*PLUS, PepB aminopeptidase

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Non-polymers , 8 types, 3495 molecules

#2: Chemical	... ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Zn
#3: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: Ca
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: Cl
#5: Chemical	ChemComp-BCT / BICARBONATE ION Mass: 61.017 Da / Num. of mol.: 19 / Source method: obtained synthetically / Formula: CHO₃ / Comment: pH buffer*YM
#6: Chemical	... ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 39 / Source method: obtained synthetically / Formula: C₂H₆O₂
#7: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₄O₄
#8: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#9: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 3385 / 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: 2.4 Å³/Da / Density % sol: 48.8 %
Crystal grow	Temperature: 292 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: Protein: 6.0 mg/ml, 0.01M Tris pH 8.3; Screen: PEGs II (H8), 0.2M Calcium acetate, 0.1M HEPES pH 7.5, 10% (w/v) PEG 8000. Cryo: reservoir + 20% Ethylene glycol.

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Feb 5, 2019 / Details: C(111)
Radiation	Monochromator: Be / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97872 Å / Relative weight: 1
Reflection	Resolution: 2.05→30 Å / Num. obs: 338775 / % possible obs: 98.8 % / Observed criterion σ(I): -3 / Redundancy: 4.1 % / B_iso Wilson estimate: 30.9 Å² / R_merge(I) obs: 0.098 / R_pim(I) all: 0.054 / R_rim(I) all: 0.112 / R_sym value: 0.098 / Χ²: 1.011 / Net I/σ(I): 11.9
Reflection shell	Resolution: 2.05→2.09 Å / Redundancy: 4.1 % / R_merge(I) obs: 0.791 / Mean I/σ(I) obs: 1.9 / Num. unique obs: 16506 / CC_1/2: 0.761 / R_pim(I) all: 0.437 / R_rim(I) all: 0.905 / R_sym value: 0.791 / Χ²: 1.007 / % possible all: 96.4

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0238	refinement
HKL-3000		data reduction
HKL-3000		data scaling
MoRDa		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3IJ3

3ij3

Resolution: 2.05→29.88 Å / Cor.coef. F_o:F_c: 0.968 / Cor.coef. F_o:F_c free: 0.948 / SU B: 11.004 / SU ML: 0.152 / Cross valid method: THROUGHOUT / ESU R: 0.194 / ESU R Free: 0.165 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21473	16698	4.9 %	RANDOM
R_work	0.17185	-	-	-
obs	0.17398	321648	98.62 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 37.118 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.68 Å²	0 Å²	-2.3 Å²
2-	-	0.94 Å²	0 Å²
3-	-	-	-2.46 Å²

Refinement step

Cycle: 1 / Resolution: 2.05→29.88 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	38883	0	323	3385	42591

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.013	40508
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	37179
X-RAY DIFFRACTION	r_angle_refined_deg	1.473	1.638	54762
X-RAY DIFFRACTION	r_angle_other_deg	0.416	1.578	86032
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	3.09	5	5212
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	22.462	22.268	2116
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	9.454	15	6556
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	10.639	15	286
X-RAY DIFFRACTION	r_chiral_restr	0.072	0.2	5269
X-RAY DIFFRACTION	r_gen_planes_refined	0.055	0.02	46539
X-RAY DIFFRACTION	r_gen_planes_other	0.05	0.02	8639
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	0.828	1.347	20696
X-RAY DIFFRACTION	r_mcbond_other	0.827	1.347	20695
X-RAY DIFFRACTION	r_mcangle_it	1.408	2.018	25942
X-RAY DIFFRACTION	r_mcangle_other	1.408	2.018	25943
X-RAY DIFFRACTION	r_scbond_it	1.471	1.5	19812
X-RAY DIFFRACTION	r_scbond_other	1.471	1.5	19813
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	1.718	2.172	28815
X-RAY DIFFRACTION	r_long_range_B_refined	6.735	17.514	47409
X-RAY DIFFRACTION	r_long_range_B_other	6.735	17.513	47409
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.05→2.103 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.313	1229	-
R_work	0.292	22675	-
obs	-	-	94.99 %

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	3.6943	1.8541	-1.9863	3.7971	1.5464	6.0886	-0.0681	0.4164	0.0507	-0.1175	-0.0649	0.0261	-0.404	0.2833	0.133	0.5284	-0.0471	0.0021	0.2826	0.053	0.2807	46.4028	70.0783	47.8987
2	0.5589	0.2204	-0.3933	0.8947	-0.5876	1.3873	0.02	-0.0389	0.1402	0.0994	-0.0126	-0.0504	-0.4565	0.0791	-0.0075	0.4543	-0.0429	0.009	0.0967	-0.0189	0.1783	40.4888	61.7913	71.6104
3	0.8319	-0.2388	-0.1031	1.0823	-0.0292	0.9882	-0.0415	-0.0657	0.0416	0.1286	0.0113	0.0243	-0.2401	-0.0773	0.0302	0.3598	0.0169	0.0439	0.2196	-0.0153	0.1845	30.0113	45.0083	83.8963
4	0.622	0.2097	0.03	0.8717	-0.1815	0.8592	-0.0128	-0.0004	0.0862	0.0631	0.0266	0.1215	-0.284	-0.1587	-0.0138	0.3296	0.0432	0.0446	0.2103	-0.0054	0.2029	22.205	48.2016	72.0429
5	1.3595	-1.2084	0.9467	2.5928	-3.2411	4.5071	0.0167	-0.214	-0.2498	-0.3325	0.0873	0.2792	0.5276	-0.131	-0.104	0.4357	-0.086	0.0717	0.8191	-0.005	0.8546	-8.1327	10.1927	78.88
6	1.3366	-0.1984	0.2501	0.8262	0.1348	1.2696	0.0547	-0.1874	-0.0269	0.258	-0.0265	0.3237	0.1726	-0.3409	-0.0282	0.2583	-0.0722	0.1578	0.2329	0.0748	0.2371	16.5657	9.9967	90.6665
7	0.6384	0.135	0.0032	1.1194	-0.2584	1.133	0.0872	-0.1013	-0.0848	0.2228	-0.0275	0.0945	0.2688	0.0486	-0.0597	0.4196	-0.0068	0.055	0.2081	0.0437	0.2439	34.8841	6.8728	90.1195
8	0.9449	-0.0619	-0.0055	0.7422	0.0228	1.3416	0.036	-0.0214	-0.1666	0.1063	0.0184	0.1234	0.3813	0.0084	-0.0544	0.4135	-0.0066	0.0354	0.1295	0.0346	0.2289	33.0784	-0.1209	80.7033
9	1.8278	-0.265	-0.042	3.3315	0.7067	2.0499	-0.0169	0.2551	-0.1946	0.0784	0.2371	-0.2563	0.3277	0.547	-0.2203	0.1483	0.2536	-0.0254	0.5309	-0.125	0.1447	72.966	-4.6799	62.0502
10	1.4364	-0.2203	0.2004	0.8608	0.1202	0.75	-0.001	0.0103	-0.038	0.2077	0.0194	-0.0937	0.0339	0.5057	-0.0184	0.171	-0.0066	0.0014	0.5695	-0.0013	0.1367	69.4234	23.7709	78.9095
11	0.4974	-0.1563	0.0368	0.8913	0.1103	0.8589	0.0116	0.1279	0.0498	-0.0085	-0.0026	-0.1021	-0.1113	0.5145	-0.009	0.1252	-0.0483	0.0368	0.5658	0.0007	0.1402	66.8527	29.8274	66.4819
12	2.4204	-0.3754	1.2977	3.8751	0.9674	3.1513	-0.1581	-0.0883	0.299	0.0725	0.1941	-0.2112	-0.4439	0.5366	-0.036	0.2415	-0.1637	0.0369	0.3638	-0.0172	0.0764	58.8402	60.0764	43.6142
13	0.1086	0.2495	0.148	1.6933	0.3024	0.6798	-0.1088	0.1834	0.0912	-0.309	0.1054	0.0791	-0.225	0.4066	0.0034	0.4313	-0.1135	0.051	0.6072	0.0464	0.2871	54.6858	43.628	28.7976
14	1.4511	-0.1891	0.5414	0.8501	-0.0037	1.097	-0.081	0.2587	-0.1461	-0.1461	0.1077	0.0724	0.2494	0.239	-0.0266	0.2722	0.0363	0.0366	0.3417	-0.0376	0.1321	47.7009	18.4042	23.8268
15	0.6087	0.0186	0.007	0.412	-0.0985	1.0514	0.0465	0.1682	0.0331	-0.0222	0.0416	-0.0137	0.0372	0.4027	-0.0882	0.2644	0.025	0.0443	0.4254	-0.0155	0.2132	51.6043	24.0069	32.0732
16	0.4231	-0.0278	0.1346	0.7417	-0.1472	1.02	0.0309	0.0809	-0.0697	0.0085	-0.0083	-0.0851	0.1339	0.4813	-0.0226	0.1724	0.0442	0.0533	0.5126	-0.0226	0.1377	59.6585	21.8227	40.1936
17	7.6406	-0.2723	0.2523	0.7899	-1.0727	2.9277	0.0374	-0.4868	-0.1312	0.1048	0.1205	-0.0698	0.6981	0.1827	-0.1579	0.497	0.206	-0.1512	0.1229	-0.0555	0.1924	58.7982	-19.6058	62.9039
18	2.6088	0.1098	0.6701	1.9678	0.2337	1.9743	0.3393	0.3658	-0.2709	0.0696	-0.0593	-0.1741	0.6032	0.4185	-0.28	0.6093	0.2334	-0.0922	0.1427	-0.0718	0.2283	50.98	-18.9914	52.0259
19	1.6902	-0.2583	0.0123	1.1793	0.131	1.249	0.2355	0.3032	-0.1998	-0.3313	-0.1511	0.1833	0.5004	-0.0013	-0.0844	0.5088	0.0213	-0.0886	0.0974	-0.0682	0.1918	26.8632	-7.6612	39.265
20	0.867	-0.4338	0.1169	0.6703	-0.1009	1.0205	0.1045	0.0123	-0.1998	-0.044	-0.0336	0.222	0.4152	-0.1102	-0.0709	0.438	-0.0413	-0.0268	0.1009	-0.005	0.2781	23.8376	-3.4825	54.0986
21	0.9839	-0.5101	0.6099	1.7869	-0.4535	5.3601	0.0192	-0.2027	-0.0464	0.2368	-0.0109	0.4296	-0.0765	-0.5204	-0.0083	0.1082	0.0162	0.1897	0.5306	-0.0361	0.3588	-8.1693	27.3187	74.1781
22	0.9393	0.1978	-0.2065	0.7157	-0.0732	1.4688	-0.0015	-0.0175	-0.134	-0.0928	-0.0735	0.2662	0.009	-0.4712	0.075	0.1407	0.0478	-0.006	0.3248	-0.0477	0.2799	1.8791	28.9323	46.903
23	3.0494	-1.3325	0.7272	1.7584	-0.4333	0.9205	-0.0999	0.0646	0.064	0.0698	-0.0568	0.0541	-0.1078	-0.2095	0.1567	0.3003	0.0555	-0.0011	0.2518	-0.0573	0.2054	13.394	36.2854	40.9145
24	0.6756	-0.1291	0.136	0.437	0.1386	0.8592	0.0157	-0.0225	0.0437	-0.0742	-0.0679	0.1111	-0.2235	-0.1851	0.0522	0.2829	0.0529	0.0164	0.2351	-0.0143	0.2409	16.3311	41.1425	47.2264
25	3.0804	-0.481	-2.733	1.0527	0.6152	2.5182	-0.0212	-0.5181	-0.1328	-0.3434	-0.1214	-0.3181	-0.113	0.6159	0.1426	0.3558	-0.1356	0.0535	1.0177	0.1633	0.5237	82.5527	47.7847	-7.2023
26	1.2542	-0.4432	0.0583	0.7435	0.1031	1.3038	0.0609	-0.0981	0.0388	0.1535	-0.1215	-0.1988	-0.1295	0.497	0.0606	0.2693	-0.1634	0.0149	0.4422	0.0394	0.1919	62.3284	52.8976	6.5179
27	0.9869	0.2153	0.4263	1.232	0.1739	0.7462	0.0045	-0.1351	0.0013	0.1409	-0.0569	-0.008	-0.2107	0.1217	0.0525	0.397	-0.0981	0.0877	0.2772	-0.019	0.188	39.6735	57.5803	6.9264
28	0.6916	-0.0593	0.3238	0.649	-0.0125	0.6804	0.0017	-0.0492	0.148	0.1028	-0.05	0.0195	-0.2566	0.1635	0.0483	0.3515	-0.1033	0.0749	0.2368	-0.0046	0.1786	43.7085	64.3431	-4.0727
29	0.8676	-0.2062	0.2962	1.4977	-0.9044	1.75	-0.0633	-0.0761	0.2287	0.1473	0.0414	0.2342	-0.246	-0.1403	0.0219	0.2788	0.039	0.0982	0.1364	-0.0405	0.3135	3.0516	67.2359	-16.3657
30	1.582	-0.262	0.1258	0.9556	-0.2607	1.0371	0.0339	-0.1664	0.0225	0.1773	0.0251	0.1667	-0.0393	-0.2537	-0.0591	0.284	-0.0299	0.1283	0.2783	-0.0227	0.2291	6.3085	39.0878	-3.4016
31	0.5124	-0.2378	0.1193	1.2021	-0.0745	0.5003	0.0463	-0.0376	-0.0048	-0.0249	0.0035	0.1889	0.0412	-0.1396	-0.0497	0.2437	-0.0304	0.0898	0.2663	-0.005	0.2686	5.3353	38.2779	-18.1544
32	0.5185	0.3826	0.4689	0.8062	0.4222	1.327	0.0545	-0.0801	-0.117	0.0466	-0.0372	0.0658	0.2381	-0.0071	-0.0173	0.3275	-0.0138	0.0416	0.1526	-0.0011	0.236	25.155	0.446	-13.6947
33	0.6888	0.2025	0.1507	0.8267	0.1815	1.009	0.0589	-0.0675	-0.0798	0.0738	-0.028	-0.0438	0.166	0.1375	-0.0308	0.3041	-0.0119	0.0472	0.289	0.0057	0.1873	40.9893	19.2922	3.4479
34	0.7899	0.5367	0.3802	0.7488	0.0089	0.5639	0.0736	-0.0183	-0.1536	-0.0172	-0.0615	-0.0745	0.179	0.2582	-0.0121	0.3061	0.0242	0.0608	0.3355	-0.0075	0.2133	47.2161	14.7802	-9.8077
35	1.5651	0.2838	0.6295	3.5956	0.174	4.4728	0.104	-0.0116	-0.0988	0.4437	-0.0622	-0.398	0.0514	0.3913	-0.0418	0.0713	0.0044	0.0009	0.5848	0.0615	0.2585	79.5095	32.3216	-10.6617
36	0.9505	0.3348	0.5654	0.9149	0.0648	0.8824	-0.0292	0.2768	-0.023	-0.1343	-0.0198	-0.3644	0.0089	0.5624	0.049	0.1297	0.0669	0.1664	0.7517	0.027	0.2864	72.3342	27.6254	-35.3015
37	0.5983	0.0067	0.4192	1.2643	-0.1057	0.872	-0.0024	0.1688	-0.0356	-0.1571	-0.0335	-0.1097	0.0777	0.4242	0.0359	0.2347	0.0628	0.1338	0.494	-0.0109	0.1467	54.676	23.4322	-42.8418
38	0.8032	0.1214	0.2332	0.6889	-0.0421	0.5126	0.0751	0.0851	-0.1444	-0.0837	-0.0526	-0.1023	0.1547	0.3003	-0.0225	0.2419	0.0759	0.0917	0.4146	-0.0155	0.1934	52.5751	16.7708	-31.4316
39	1.484	0.4192	0.0978	3.3812	-1.0557	2.296	0.2583	-0.1365	-0.0496	0.0656	-0.0577	0.0733	0.1324	-0.2133	-0.2006	0.2738	-0.0926	-0.0613	0.1077	0.0156	0.1826	8.602	6.078	-34.3881
40	0.619	0.5943	-0.5665	1.5508	-0.873	1.2014	0.0214	0.2192	-0.1277	-0.3549	0.0633	0.1849	0.3023	0.0081	-0.0847	0.4744	-0.0197	-0.0178	0.368	-0.0437	0.3557	13.8946	19.578	-51.7235
41	1.2499	0.0126	0.7337	0.4837	0.0572	1.3528	0.0076	0.1593	0.09	-0.1261	-0.0005	0.0654	-0.0761	0.0081	-0.0071	0.3268	-0.0028	0.066	0.2668	0.0171	0.2233	21.7974	43.2219	-51.56
42	0.5445	0.173	0.155	0.9835	0.065	0.9597	0.0291	0.0422	0.0622	0.0118	-0.0252	0.1725	-0.0544	-0.123	-0.0039	0.2534	0.0118	0.0639	0.26	0.0045	0.2543	10.8687	41.2996	-40.5768
43	2.2469	-0.9662	-0.9799	2.718	0.6269	2.2777	-0.05	-0.0433	0.1318	0.2304	0.0259	0.2644	-0.153	0.0324	0.0241	0.3915	-0.0531	0.0987	0.0194	-0.0155	0.2288	20.5733	83.7683	-23.8681
44	0.8489	-0.2816	-0.1024	0.6572	0.0692	1.0327	0.0197	0.1706	0.2382	-0.1184	-0.0652	0.0021	-0.2988	0.1862	0.0455	0.3887	-0.0753	0.0681	0.1984	0.0476	0.2097	36.6012	78.9454	-39.9598
45	0.7579	0.3785	0.1217	1.5026	-0.0761	0.3745	0.0238	0.1253	0.0571	-0.1758	-0.0703	-0.1156	-0.1097	0.2248	0.0464	0.2639	-0.0779	0.1212	0.4157	0.0575	0.1431	52.5742	62.2819	-41.147
46	0.3702	-0.2772	0.0395	0.8249	-0.1085	0.2689	-0.0135	0.048	0.1389	0.0249	-0.0555	-0.1544	-0.1663	0.2931	0.069	0.3023	-0.1146	0.0752	0.4064	0.0423	0.2211	53.0615	65.149	-27.1478

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 32
2	X-RAY DIFFRACTION	2	A	33 - 155
3	X-RAY DIFFRACTION	3	A	156 - 294
4	X-RAY DIFFRACTION	4	A	295 - 427
5	X-RAY DIFFRACTION	5	B	2 - 20
6	X-RAY DIFFRACTION	6	B	21 - 177
7	X-RAY DIFFRACTION	7	B	178 - 269
8	X-RAY DIFFRACTION	8	B	270 - 427
9	X-RAY DIFFRACTION	9	C	2 - 91
10	X-RAY DIFFRACTION	10	C	92 - 213
11	X-RAY DIFFRACTION	11	C	214 - 427
12	X-RAY DIFFRACTION	12	D	3 - 64
13	X-RAY DIFFRACTION	13	D	65 - 141
14	X-RAY DIFFRACTION	14	D	142 - 181
15	X-RAY DIFFRACTION	15	D	182 - 263
16	X-RAY DIFFRACTION	16	D	264 - 427
17	X-RAY DIFFRACTION	17	E	2 - 45
18	X-RAY DIFFRACTION	18	E	46 - 100
19	X-RAY DIFFRACTION	19	E	101 - 184
20	X-RAY DIFFRACTION	20	E	185 - 427
21	X-RAY DIFFRACTION	21	F	2 - 48
22	X-RAY DIFFRACTION	22	F	49 - 177
23	X-RAY DIFFRACTION	23	F	178 - 211
24	X-RAY DIFFRACTION	24	F	212 - 427
25	X-RAY DIFFRACTION	25	G	2 - 29
26	X-RAY DIFFRACTION	26	G	30 - 153
27	X-RAY DIFFRACTION	27	G	154 - 269
28	X-RAY DIFFRACTION	28	G	270 - 427
29	X-RAY DIFFRACTION	29	H	2 - 139
30	X-RAY DIFFRACTION	30	H	140 - 270
31	X-RAY DIFFRACTION	31	H	271 - 427
32	X-RAY DIFFRACTION	32	I	3 - 147
33	X-RAY DIFFRACTION	33	I	148 - 304
34	X-RAY DIFFRACTION	34	I	305 - 427
35	X-RAY DIFFRACTION	35	J	2 - 57
36	X-RAY DIFFRACTION	36	J	58 - 155
37	X-RAY DIFFRACTION	37	J	156 - 271
38	X-RAY DIFFRACTION	38	J	272 - 427
39	X-RAY DIFFRACTION	39	K	1 - 57
40	X-RAY DIFFRACTION	40	K	58 - 144
41	X-RAY DIFFRACTION	41	K	145 - 294
42	X-RAY DIFFRACTION	42	K	295 - 427
43	X-RAY DIFFRACTION	43	L	3 - 57
44	X-RAY DIFFRACTION	44	L	58 - 145
45	X-RAY DIFFRACTION	45	L	146 - 269
46	X-RAY DIFFRACTION	46	L	270 - 427

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