PDB-2x5d: Crystal Structure of a probable aminotransferase from Pseudomonas...

ID or keywords:

Entry

Database: PDB / ID: 2x5d

Title

Crystal Structure of a probable aminotransferase from Pseudomonas aeruginosa

Components

PROBABLE AMINOTRANSFERASE

Keywords

TRANSFERASE

Function / homology

Function and homology information

transaminase activity / biosynthetic process / pyridoxal phosphate binding
Similarity search - Function

Biological species

PSEUDOMONAS AERUGINOSA (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.25 Å

Authors

Oke, M. / Carter, L.G. / Johnson, K.A. / Liu, H. / Mcmahon, S.A. / White, M.F. / Naismith, J.H.

Citation

Journal: J.Struct.Funct.Genom. / Year: 2010
Title: The Scottish Structural Proteomics Facility: Targets, Methods and Outputs.
Authors: Oke, M. / Carter, L.G. / Johnson, K.A. / Liu, H. / Mcmahon, S.A. / Yan, X. / Kerou, M. / Weikart, N.D. / Kadi, N. / Sheikh, M.A. / Schmelz, S. / Dorward, M. / Zawadzki, M. / Cozens, C. / ...

History

Deposition	Feb 8, 2010	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 21, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 17, 2013	Group: Atomic model / Derived calculations ...Atomic model / Derived calculations / Non-polymer description / Other / Refinement description / Version format compliance
Revision 1.2	Jan 24, 2018	Group: Source and taxonomy / Category: entity_src_gen Item: _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id / _entity_src_gen.pdbx_host_org_scientific_name ..._entity_src_gen.pdbx_host_org_ncbi_taxonomy_id / _entity_src_gen.pdbx_host_org_scientific_name / _entity_src_gen.pdbx_host_org_strain / _entity_src_gen.pdbx_host_org_variant
Revision 1.3	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_conn / struct_ncs_dom_lim / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_conn.pdbx_leaving_atom_flag / _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_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 / _struct_conn.ptnr2_label_seq_id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	2x5d_validation.pdf.gz	500.3 KB	Display	wwPDB validaton report
Full document	2x5d_full_validation.pdf.gz	525.3 KB	Display
Data in XML	2x5d_validation.xml.gz	55.2 KB	Display
Data in CIF	2x5d_validation.cif.gz	76.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/x5/2x5d ftp://data.pdbj.org/pub/pdb/validation_reports/x5/2x5d	HTTPS FTP

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Related structure data

Related structure data	2ivyC 2jg5C 2jg6C 2vw8C 2vxzC 2wj9C 2x0oC 2x3dC 2x3eC 2x3fC 2x3gC 2x3lC 2x3mC 2x3nC 2x3oC 2x48C 2x4gC 2x4hC 2x4iC 2x4jC 2x4kC 2x4lC 2x5cC 2x5fC 2x5gC 2x5hC 2x5pC 2x5qC 2x5rC 2x5tC 2x7bC 2x7iC 2xu2C 2douS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4lmx-d 3ele-d 4b11-d 6ptk-2 7jx9-d 3w5g-d 4b10-d 21978 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

Deposited unit

A: PROBABLE AMINOTRANSFERASE

B: PROBABLE AMINOTRANSFERASE

C: PROBABLE AMINOTRANSFERASE

D: PROBABLE AMINOTRANSFERASE

hetero molecules

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	66.860, 173.810, 76.970
Angle α, β, γ (deg.)	90.00, 114.51, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	1	C
4	1	D
1	2	A
2	2	B
3	2	C
4	2	D
1	3	A
2	3	B
3	3	C
4	3	D

NCS domain segments:

Refine code: 5

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	ARG	ARG	LEU	LEU	A	A	34 - 41	35 - 42
2	1	1	ARG	ARG	LEU	LEU	B	B	34 - 41	35 - 42
3	1	1	ARG	ARG	LEU	LEU	C	C	34 - 41	35 - 42
4	1	1	ARG	ARG	LEU	LEU	D	D	34 - 41	35 - 42
1	1	2	GLY	GLY	LEU	LEU	A	A	44 - 58	45 - 59
2	1	2	GLY	GLY	LEU	LEU	B	B	44 - 58	45 - 59
3	1	2	GLY	GLY	LEU	LEU	C	C	44 - 58	45 - 59
4	1	2	GLY	GLY	LEU	LEU	D	D	44 - 58	45 - 59
1	2	2	GLY	GLY	THR	THR	A	A	75 - 104	76 - 105
2	2	2	GLY	GLY	THR	THR	B	B	75 - 104	76 - 105
3	2	2	GLY	GLY	THR	THR	C	C	75 - 104	76 - 105
4	2	2	GLY	GLY	THR	THR	D	D	75 - 104	76 - 105
1	3	2	THR	THR	SER	SER	A	A	124 - 131	125 - 132
2	3	2	THR	THR	SER	SER	B	B	124 - 131	125 - 132
3	3	2	THR	THR	SER	SER	C	C	124 - 131	125 - 132
4	3	2	THR	THR	SER	SER	D	D	124 - 131	125 - 132
1	4	2	ARG	ARG	GLU	GLU	A	A	147 - 167	148 - 168
2	4	2	ARG	ARG	GLU	GLU	B	B	147 - 167	148 - 168
3	4	2	ARG	ARG	GLU	GLU	C	C	147 - 167	148 - 168
4	4	2	ARG	ARG	GLU	GLU	D	D	147 - 167	148 - 168
1	5	2	PRO	PRO	VAL	VAL	A	A	172 - 217	173 - 218
2	5	2	PRO	PRO	VAL	VAL	B	B	172 - 217	173 - 218
3	5	2	PRO	PRO	VAL	VAL	C	C	172 - 217	173 - 218
4	5	2	PRO	PRO	VAL	VAL	D	D	172 - 217	173 - 218
1	6	2	SER	SER	ASN	ASN	A	A	225 - 247	226 - 248
2	6	2	SER	SER	ASN	ASN	B	B	225 - 247	226 - 248
3	6	2	SER	SER	ASN	ASN	C	C	225 - 247	226 - 248
4	6	2	SER	SER	ASN	ASN	D	D	225 - 247	226 - 248
1	7	2	GLY	GLY	SER	SER	A	A	254 - 271	255 - 272
2	7	2	GLY	GLY	SER	SER	B	B	254 - 271	255 - 272
3	7	2	GLY	GLY	SER	SER	C	C	254 - 271	255 - 272
4	7	2	GLY	GLY	SER	SER	D	D	254 - 271	255 - 272
1	1	3	GLN	GLN	PHE	PHE	A	A	294 - 394	295 - 395
2	1	3	GLN	GLN	PHE	PHE	B	B	294 - 394	295 - 395
3	1	3	GLN	GLN	PHE	PHE	C	C	294 - 394	295 - 395
4	1	3	GLN	GLN	PHE	PHE	D	D	294 - 394	295 - 395

NCS ensembles :

ID
1
2
3

#1: Protein	PROBABLE AMINOTRANSFERASE Mass: 46181.996 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) PSEUDOMONAS AERUGINOSA (bacteria) / Strain: PAO1 / Plasmid: PDEST14 / Production host: ESCHERICHIA COLI BL21(DE3) (bacteria) / Variant (production host): C43 / References: UniProt: Q9HV83
#2: Chemical	ChemComp-PLP / PYRIDOXAL-5'-PHOSPHATE / VITAMIN B6 Phosphate Mass: 247.142 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₈H₁₀NO₆P
#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: SO₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 285 / 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: 2.2 Å³/Da / Density % sol: 44.6 % / Description: NONE
Crystal grow	pH: 6 Details: 35.9% PEG400, 0.19M LITHIUM SULFATE, 0.1M MES PH6.0. CRYSTAL WAS CRYOPROTECTED DIRECTLY IN THIS SOLUTION SUPPLEMENTED WITH PLP.

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

ESRF

/ Beamline: ID14-4 / Wavelength: 0.939

Detector

Type: ADSC CCD / Detector: CCD / Date: Sep 29, 2008 / Details: MIRRORS

Radiation

Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.939 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.953
1	1	-H, -K, H+L	2	0.047

Reflection

Resolution: 2.3→28.9 Å / Num. obs: 66956 / % possible obs: 99.2 % / Observed criterion σ(I): 0 / Redundancy: 3.7 % / B_iso Wilson estimate: 0 Å² / R_merge(I) obs: 0.1 / Net I/σ(I): 21.5

Reflection shell

Resolution: 2.3→2.36 Å / Redundancy: 3.6 % / R_merge(I) obs: 0.74 / Mean I/σ(I) obs: 2.92 / % possible all: 97.7

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0102	refinement
XDS		data reduction
XSCALE		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2DOU

2dou

Resolution: 2.25→28.89 Å / Cor.coef. F_o:F_c: 0.945 / Cor.coef. F_o:F_c free: 0.928 / SU B: 22.426 / SU ML: 0.218 / Cross valid method: THROUGHOUT / ESU R: 0.086 / ESU R Free: 0.051 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. CHAINS A,B,D ARE ORDERED ...

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24422	3662	5.2 %	RANDOM
R_work	0.21606	-	-	-
obs	0.21753	66956	93.36 %	-

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: 2.692 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	19.12 Å²	0 Å²	12.98 Å²
2-	-	-14.89 Å²	0 Å²
3-	-	-	-4.23 Å²

Refinement step

Cycle: LAST / Resolution: 2.25→28.89 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11707	0	86	285	12078

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.022	12058
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	8314
X-RAY DIFFRACTION	r_angle_refined_deg	1.357	1.968	16359
X-RAY DIFFRACTION	r_angle_other_deg	0.9	3	20127
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6	5	1481
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.553	22.888	547
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.573	15	2003
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.574	15	110
X-RAY DIFFRACTION	r_chiral_restr	0.076	0.2	1773
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	13362
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2508
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	0.287	1.5	7421
X-RAY DIFFRACTION	r_mcbond_other	0.051	1.5	2990
X-RAY DIFFRACTION	r_mcangle_it	0.535	2	11962
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	1.04	3	4637
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	1.668	4.5	4397
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	A	47	medium positional	0.13	0.5
1	2	B	47	medium positional	0.16	0.5
1	3	C	47	medium positional	0.16	0.5
1	4	D	47	medium positional	0.15	0.5
2	1	A	937	medium positional	0.24	0.5
2	2	B	937	medium positional	0.26	0.5
2	3	C	937	medium positional	0.24	0.5
2	4	D	937	medium positional	0.22	0.5
3	1	A	594	medium positional	0.17	0.5
3	2	B	594	medium positional	0.14	0.5
3	3	C	594	medium positional	0.17	0.5
3	4	D	594	medium positional	0.16	0.5
1	1	A	62	loose positional	0.62	5
1	2	B	62	loose positional	0.97	5
1	3	C	62	loose positional	0.5	5
1	4	D	62	loose positional	0.44	5
2	1	A	1212	loose positional	0.67	5
2	2	B	1212	loose positional	0.83	5
2	3	C	1212	loose positional	0.66	5
2	4	D	1212	loose positional	0.68	5
3	1	A	825	loose positional	0.65	5
3	2	B	825	loose positional	0.71	5
3	3	C	825	loose positional	0.92	5
3	4	D	825	loose positional	0.73	5
1	1	A	47	medium thermal	0	2
1	2	B	47	medium thermal	0	2
1	3	C	47	medium thermal	0	2
1	4	D	47	medium thermal	0	2
2	1	A	937	medium thermal	0.14	2
2	2	B	937	medium thermal	0.1	2
2	3	C	937	medium thermal	0.09	2
2	4	D	937	medium thermal	0.17	2
3	1	A	594	medium thermal	0.14	2
3	2	B	594	medium thermal	0.1	2
3	3	C	594	medium thermal	0.21	2
3	4	D	594	medium thermal	0.23	2
1	1	A	62	loose thermal	0.3	10
1	2	B	62	loose thermal	0.26	10
1	3	C	62	loose thermal	0.12	10
1	4	D	62	loose thermal	0.16	10
2	1	A	1212	loose thermal	0.28	10
2	2	B	1212	loose thermal	0.27	10
2	3	C	1212	loose thermal	0.26	10
2	4	D	1212	loose thermal	0.28	10
3	1	A	825	loose thermal	0.47	10
3	2	B	825	loose thermal	0.33	10
3	3	C	825	loose thermal	0.28	10
3	4	D	825	loose thermal	0.36	10

LS refinement shell

Resolution: 2.249→2.307 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.37	35	-
R_work	0.283	725	-
obs	-	-	13.65 %

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	3.4376	1.0017	2.9302	0.4181	1.4755	5.7374	0.1292	0.3197	-0.2575	0.0183	0.1532	-0.0376	0.1272	0.7263	-0.2824	0.0932	0.0474	-0.1513	0.7689	0.0266	0.64	21.502	-7.089	21.576
2	4.2753	-1.4845	1.8596	6.1629	-0.4506	8.9387	0.5018	0.7525	-0.6309	-1.5649	0.0227	0.9113	1.5676	0.1139	-0.5245	0.6554	-0.0421	-0.3906	0.9465	0.0801	0.8975	-1.194	-9.547	0.674
3	0.1648	0.0831	0.4796	1.9903	0.2735	1.9786	0.0266	0.0344	-0.2405	-0.1274	0.3183	0.0461	-0.2454	-0.1936	-0.3449	0.1562	0.0285	-0.0871	0.7095	0.0468	0.6933	2.968	6.825	8.515
4	0.7803	0.9036	0.4361	4.3322	-0.9063	1.6809	0.0312	0.0006	0.0243	0.1707	0.3227	0.575	-0.4021	-0.444	-0.3538	0.1623	0.1053	0.0421	0.7037	0.1276	0.6097	-1.826	11.576	18.394
5	0.2697	0.5408	-0.0109	4.3429	-1.0208	3.4832	0.0806	0.2141	-0.1557	-0.6298	0.1303	0.0591	0.2283	0.0163	-0.2109	0.2165	0.0029	-0.1958	0.731	0.0428	0.6917	3.89	-4.115	4.66
6	3.4869	0.4594	0.9874	3.4914	-0.3664	3.3412	0.1043	-0.4233	-0.144	0.3471	0.0934	0.0899	-0.1108	0.0045	-0.1977	0.0519	-0.0061	-0.0641	0.6058	0.0482	0.4283	14.553	-2.502	34.019
7	1.9323	-0.2758	-1.4914	0.6577	0.6533	1.5044	-0.1108	-0.3673	-0.0149	0.7383	0.1159	0.0303	0.5515	0.2068	-0.0051	1.2085	0.0797	-0.3042	0.8156	0.0145	0.6612	34.783	55.256	-5.485
8	0.6603	-0.4756	-0.6047	3.9628	0.1195	1.8653	-0.2098	-0.0364	0.2749	-0.1656	0.1713	0.625	-0.361	-0.3864	0.0385	0.4642	0.0472	-0.2314	0.6532	0.0161	0.6338	11.919	46.314	-10.429
9	1.4216	0.0449	-0.3718	5.1248	-0.4825	1.0855	-0.2914	0.2197	0.1108	-0.7068	0.2439	0.2354	-0.2195	-0.1919	0.0475	0.5913	-0.0649	-0.2402	0.6466	0.0174	0.4146	17.805	41.237	-20.768
10	2.4154	1.3541	0.4356	6.5152	-3.123	4.6395	-0.0466	-0.1144	-0.4052	-0.2089	0.3894	0.6828	-0.4523	-0.5175	-0.3428	0.4389	0.1246	-0.2529	0.7925	0.0232	0.7791	4.989	42.832	-3.107
11	6.7089	-1.4235	-1.8639	3.307	1.2312	2.8321	-0.1166	0.3937	0.2869	-0.2581	0.147	0.251	-0.3647	-0.1316	-0.0303	0.6208	-0.0622	-0.2694	0.5853	0.0399	0.4956	29.426	57.48	-20.104
12	2.8127	2.2418	-0.6122	6.5567	0.4528	3.4108	-0.1138	0.0358	-0.3128	0.1198	0.1968	-1.0701	0.0159	0.4403	-0.0831	0.4498	-0.0594	-0.2461	0.6518	-0.0515	0.5921	44.773	48.032	-16.892
13	3.9695	-0.0483	-0.0195	0.794	0.3382	0.844	-0.7684	0.0913	-0.0222	-0.4288	0.5686	-0.2393	-0.1451	0.5428	0.1998	0.7697	-0.0256	-0.1571	0.9332	-0.1323	0.5654	-0.206	58.944	9.979
14	6.5254	9.5106	-5.7576	15.3823	-11.9149	13.3365	-0.4319	-0.3527	-0.4831	-0.4028	-0.9178	-1.1573	-0.1194	0.8543	1.3496	0.6469	0.0504	-0.0246	1.0982	0.0099	0.9118	27.11	62.179	2.921
15	2.2554	0.531	-0.2526	4.0796	0.1121	1.0996	-0.3922	-0.2093	0.3171	0.1937	0.3806	-0.5032	-0.2827	0.3149	0.0115	0.384	0.0298	-0.1869	0.6689	-0.0768	0.5264	20.908	44.288	14.469
16	2.0807	0.1246	-0.5342	3.5773	0.2271	1.7104	-0.4352	-0.4298	0.0831	0.5046	0.3372	-0.2749	-0.0965	0.214	0.0979	0.4105	0.1514	-0.2256	0.7255	-0.0566	0.4562	16.823	41.562	22.826
17	0.6484	-2.2601	0.0645	50.115	-2.6501	0.1673	-0.0466	0.4779	-0.194	-0.5984	-0.0756	0.4797	0.138	-0.0334	0.1222	0.7656	-0.0981	-0.1253	0.9204	-0.1555	0.7125	25.241	49.284	0.592
18	4.1464	-1.555	-0.4294	3.2932	0.2443	1.6209	-0.6149	-0.6555	0.186	0.7857	0.6612	0.1679	-0.2915	-0.0719	-0.0462	0.5721	0.2741	-0.1363	0.6901	0.0145	0.3531	-2.491	55.307	22.713
19	10.2441	-5.0841	-1.8857	7.989	-1.4781	1.4347	-0.2279	-0.9076	0.2391	0.7889	0.6285	0.4762	-0.2321	-0.0536	-0.4006	0.1711	-0.0811	-0.1289	1.159	0.1473	0.5918	3.901	-3.918	-22.696
20	2.8068	2.063	0.9642	10.8236	-2.248	4.3735	0.3138	-0.5109	0.067	1.0934	-0.016	0.2899	0.5879	0.0392	-0.2978	0.3503	0.0649	-0.1983	0.6184	-0.0526	0.5756	21.996	-14.853	3.682
21	0.3679	-0.4714	0.714	5.635	-0.7781	1.682	-0.0152	0.0122	-0.2816	-0.1187	0.3873	-0.0693	-0.31	0.2975	-0.3722	0.1737	-0.0879	-0.0815	0.6785	-0.069	0.5455	26.224	4.915	-5.843
22	0.5055	0.3545	1.0595	6.1918	-0.6865	3.5141	-0.0561	0.1304	-0.1436	-0.5302	0.299	-0.6043	-0.2335	0.6537	-0.2429	0.1099	-0.0783	0.0157	0.7218	-0.1164	0.5379	30.95	6.24	-13.791
23	1.2899	0.3506	0.374	2.5693	-3.4495	5.3689	0.3042	0.0472	-0.2746	0.1365	0.0082	-0.02	0.1733	0.2032	-0.3125	0.2531	0.1175	-0.2797	0.5976	-0.0894	0.5872	24.124	-8.571	-3.583
24	2.7624	-0.4365	1.0365	3.8486	0.6353	7.9425	0.1595	0.2487	-0.076	-0.2645	0.2336	-0.053	-0.2156	-0.0027	-0.3931	0.0529	-0.0567	-0.0639	0.572	-0.0131	0.3893	14.036	-2.27	-32.784
25	5.0637	-8.2475	-1.9381	13.7136	3.1647	0.7421	0.2875	0.2079	-0.2467	-1.0491	-0.2091	0.6777	-0.187	-0.069	-0.0784	0.4993	-0.1596	-0.2423	0.7243	0.1178	0.5231	19.563	-1.585	-11.555

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	21 - 55
2	X-RAY DIFFRACTION	2	A	56 - 87
3	X-RAY DIFFRACTION	3	A	88 - 139
4	X-RAY DIFFRACTION	4	A	140 - 238
5	X-RAY DIFFRACTION	5	A	239 - 297
6	X-RAY DIFFRACTION	6	A	298 - 399
7	X-RAY DIFFRACTION	7	B	20 - 58
8	X-RAY DIFFRACTION	8	B	59 - 144
9	X-RAY DIFFRACTION	9	B	145 - 257
10	X-RAY DIFFRACTION	10	B	258 - 275
11	X-RAY DIFFRACTION	11	B	280 - 334
12	X-RAY DIFFRACTION	12	B	335 - 399
13	X-RAY DIFFRACTION	13	C	21 - 58
14	X-RAY DIFFRACTION	14	C	59 - 75
15	X-RAY DIFFRACTION	15	C	76 - 146
16	X-RAY DIFFRACTION	16	C	147 - 269
17	X-RAY DIFFRACTION	17	C	270 - 279
18	X-RAY DIFFRACTION	18	C	280 - 397
19	X-RAY DIFFRACTION	19	D	20 - 47
20	X-RAY DIFFRACTION	20	D	48 - 81
21	X-RAY DIFFRACTION	21	D	82 - 146
22	X-RAY DIFFRACTION	22	D	147 - 262
23	X-RAY DIFFRACTION	23	D	263 - 304
24	X-RAY DIFFRACTION	24	D	305 - 399
25	X-RAY DIFFRACTION	25	D	1400

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