PDB-4pn3: Crystal structure of 3-hydroxyacyl-CoA-dehydrogenase from Brucell...

ID or keywords:

Entry

Database: PDB / ID: 4pn3

Title

Crystal structure of 3-hydroxyacyl-CoA-dehydrogenase from Brucella melitensis

Components

3-hydroxyacyl-CoA dehydrogenase

Keywords

OXIDOREDUCTASE / SSGCID / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

NAD(P)-binding Rossmann-like Domain / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta / :

Function and homology information

Biological species

Brucella melitensis 64/150 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.15 Å

Authors

Lukacs, C.M. / Abendroth, J. / Edwards, T.E. / Lorimer, D. / Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: To Be Published
Title: Crystal structure of 3-hydroxyacyl-CoA-dehydrogenase from Brucella melitensis
Authors: Lukacs, C.M. / Abendroth, J. / Edwards, T.E. / Lorimer, D.

History

Deposition	May 22, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 25, 2014	Provider: repository / Type: Initial release
Revision 1.1	Sep 27, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description / Source and taxonomy Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / entity_src_gen / pdbx_database_status / pdbx_initial_refinement_model / pdbx_prerelease_seq / pdbx_struct_assembly / pdbx_struct_oper_list / refine_hist / struct_ncs_dom_lim Item: _citation.journal_id_CSD / _database_2.pdbx_DOI ..._citation.journal_id_CSD / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity_src_gen.pdbx_alt_source_flag / _pdbx_database_status.pdb_format_compatible / _pdbx_struct_assembly.oligomeric_details / _pdbx_struct_oper_list.symmetry_operation / _refine_hist.number_atoms_solvent / _refine_hist.number_atoms_total / _refine_hist.pdbx_number_atoms_ligand / _refine_hist.pdbx_number_atoms_nucleic_acid / _refine_hist.pdbx_number_atoms_protein / _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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4pn3.cif.gz	713.2 KB	Display	PDBx/mmCIF format
PDB format	pdb4pn3.ent.gz	594.9 KB	Display	PDB format
PDBx/mmJSON format	4pn3.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4pn3_validation.pdf.gz	502.3 KB	Display	wwPDB validaton report
Full document	4pn3_full_validation.pdf.gz	522.3 KB	Display
Data in XML	4pn3_validation.xml.gz	73.8 KB	Display
Data in CIF	4pn3_validation.cif.gz	101.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/pn/4pn3 ftp://data.pdbj.org/pub/pdb/validation_reports/pn/4pn3	HTTPS FTP

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Related structure data

Related structure data	3tpcS S: Starting model for refinement
Similar structure data	4o5o-1 3ppi-d 3ay7-1 1zk2-1 6ci8-1 4gkb-d 4m8s-d 3aus-1 4cql-3 3tmr-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 - HomologyF&H Search
Other databases	TargetTrack: BrmeB.00010.g

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: 3-hydroxyacyl-CoA dehydrogenase

B: 3-hydroxyacyl-CoA dehydrogenase

C: 3-hydroxyacyl-CoA dehydrogenase

D: 3-hydroxyacyl-CoA dehydrogenase

E: 3-hydroxyacyl-CoA dehydrogenase

F: 3-hydroxyacyl-CoA dehydrogenase

G: 3-hydroxyacyl-CoA dehydrogenase

H: 3-hydroxyacyl-CoA dehydrogenase

hetero molecules

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

1

A: 3-hydroxyacyl-CoA dehydrogenase

B: 3-hydroxyacyl-CoA dehydrogenase

C: 3-hydroxyacyl-CoA dehydrogenase

D: 3-hydroxyacyl-CoA dehydrogenase

hetero molecules

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

2

E: 3-hydroxyacyl-CoA dehydrogenase

F: 3-hydroxyacyl-CoA dehydrogenase

G: 3-hydroxyacyl-CoA dehydrogenase

H: 3-hydroxyacyl-CoA dehydrogenase

hetero molecules

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

Unit cell

Length a, b, c (Å)	72.840, 72.840, 350.410
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	78
Space group name H-M	P4₃

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Beg auth comp-ID: HIS / Beg label comp-ID: HIS / Refine code: _

Dom-ID	Ens-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	LYS	LYS	A	A	-4 - 255	4 - 263
2	1	LYS	LYS	B	B	-4 - 255	4 - 263
1	2	ALA	ALA	A	A	-3 - 254	5 - 262
2	2	ALA	ALA	C	C	-3 - 254	5 - 262
1	3	LYS	LYS	A	A	-4 - 255	4 - 263
2	3	LYS	LYS	D	D	-4 - 255	4 - 263
1	4	ALA	ALA	A	A	-1 - 254	7 - 262
2	4	ALA	ALA	E	E	-1 - 254	7 - 262
1	5	LYS	LYS	A	A	-3 - 255	5 - 263
2	5	LYS	LYS	F	F	-3 - 255	5 - 263
1	6	ALA	ALA	A	A	0 - 254	8 - 262
2	6	ALA	ALA	G	G	0 - 254	8 - 262
1	7	LYS	LYS	A	A	-4 - 255	4 - 263
2	7	LYS	LYS	H	H	-4 - 255	4 - 263
1	8	ALA	ALA	B	B	-3 - 254	5 - 262
2	8	ALA	ALA	C	C	-3 - 254	5 - 262
1	9	LYS	LYS	B	B	-4 - 255	4 - 263
2	9	LYS	LYS	D	D	-4 - 255	4 - 263
1	10	ALA	ALA	B	B	-1 - 254	7 - 262
2	10	ALA	ALA	E	E	-1 - 254	7 - 262
1	11	LYS	LYS	B	B	-3 - 255	5 - 263
2	11	LYS	LYS	F	F	-3 - 255	5 - 263
1	12	ALA	ALA	B	B	0 - 254	8 - 262
2	12	ALA	ALA	G	G	0 - 254	8 - 262
1	13	LYS	LYS	B	B	-4 - 255	4 - 263
2	13	LYS	LYS	H	H	-4 - 255	4 - 263
1	14	LYS	LYS	C	C	-3 - 255	5 - 263
2	14	LYS	LYS	D	D	-3 - 255	5 - 263
1	15	ALA	ALA	C	C	-1 - 254	7 - 262
2	15	ALA	ALA	E	E	-1 - 254	7 - 262
1	16	LYS	LYS	C	C	-3 - 255	5 - 263
2	16	LYS	LYS	F	F	-3 - 255	5 - 263
1	17	ALA	ALA	C	C	0 - 254	8 - 262
2	17	ALA	ALA	G	G	0 - 254	8 - 262
1	18	LYS	LYS	C	C	-3 - 255	5 - 263
2	18	LYS	LYS	H	H	-3 - 255	5 - 263
1	19	LYS	LYS	D	D	-1 - 255	7 - 263
2	19	LYS	LYS	E	E	-1 - 255	7 - 263
1	20	LYS	LYS	D	D	-3 - 255	5 - 263
2	20	LYS	LYS	F	F	-3 - 255	5 - 263
1	21	LYS	LYS	D	D	0 - 255	8 - 263
2	21	LYS	LYS	G	G	0 - 255	8 - 263
1	22	ALA	ALA	D	D	-4 - 254	4 - 262
2	22	ALA	ALA	H	H	-4 - 254	4 - 262
1	23	LYS	LYS	E	E	-1 - 255	7 - 263
2	23	LYS	LYS	F	F	-1 - 255	7 - 263
1	24	ALA	ALA	E	E	0 - 254	8 - 262
2	24	ALA	ALA	G	G	0 - 254	8 - 262
1	25	LYS	LYS	E	E	-1 - 255	7 - 263
2	25	LYS	LYS	H	H	-1 - 255	7 - 263
1	26	LYS	LYS	F	F	0 - 255	8 - 263
2	26	LYS	LYS	G	G	0 - 255	8 - 263
1	27	LYS	LYS	F	F	-3 - 255	5 - 263
2	27	LYS	LYS	H	H	-3 - 255	5 - 263
1	28	LYS	LYS	G	G	0 - 255	8 - 263
2	28	LYS	LYS	H	H	0 - 255	8 - 263

NCS ensembles :

#1: Protein	3-hydroxyacyl-CoA dehydrogenase Mass: 27322.477 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Brucella melitensis 64/150 (bacteria) / Gene: C045_02890 / Production host: Escherichia coli (E. coli) / References: UniProt: N7K0F6
#2: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER Mass: 122.143 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 497 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.13 Å³/Da / Density % sol: 42.16 %
Crystal grow	Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 6.5 / Details: JCSG+ f4: 0.1M Hepes pH6.5, 20% Jeffamine

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-F / Wavelength: 0.9787 Å

Detector

Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Oct 3, 2013

Radiation

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

Radiation wavelength

Wavelength: 0.9787 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.547
1	1	K, H, -L	2	0.453

Reflection

Resolution: 2.15→50 Å / Num. obs: 96319 / % possible obs: 97.8 % / Redundancy: 4.9 % / B_iso Wilson estimate: 25.5 Å² / R_merge(I) obs: 0.095 / Net I/σ(I): 11

Reflection shell

Resolution: 2.15→2.21 Å / Redundancy: 5 % / R_merge(I) obs: 0.431 / Mean I/σ(I) obs: 3.6 / % possible all: 99.6

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Processing

Software

Name: REFMAC / Version: 5.8.0049 / Classification: refinement

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3TPC

3tpc

Resolution: 2.15→47.13 Å / Cor.coef. F_o:F_c: 0.866 / Cor.coef. F_o:F_c free: 0.853 / SU B: 14.444 / SU ML: 0.208 / Cross valid method: THROUGHOUT / ESU R: 0.073 / ESU R Free: 0.049 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.26393	1885	2 %	RANDOM
R_work	0.23631	-	-	-
obs	0.23685	94319	97.79 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 30.974 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-5.27 Å²	0 Å²	-0 Å²
2-	-	-5.27 Å²	-0 Å²
3-	-	-	10.55 Å²

Refinement step

Cycle: 1 / Resolution: 2.15→47.13 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14442	0	32	497	14971

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.013	0.019	14685
X-RAY DIFFRACTION	r_bond_other_d	0.009	0.02	14367
X-RAY DIFFRACTION	r_angle_refined_deg	1.479	1.96	19911
X-RAY DIFFRACTION	r_angle_other_deg	1.352	3	32748
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.656	5	2036
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.803	23.653	542
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.671	15	2229
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.618	15	106
X-RAY DIFFRACTION	r_chiral_restr	0.076	0.2	2346
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.021	17240
X-RAY DIFFRACTION	r_gen_planes_other	0.007	0.02	3222
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	1.058	1.265	8175
X-RAY DIFFRACTION	r_mcbond_other	1.058	1.265	8173
X-RAY DIFFRACTION	r_mcangle_it	1.736	1.893	10198
X-RAY DIFFRACTION	r_mcangle_other	1.736	1.893	10199
X-RAY DIFFRACTION	r_scbond_it	1.014	1.293	6510
X-RAY DIFFRACTION	r_scbond_other	1.014	1.293	6510
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	1.62	1.919	9714
X-RAY DIFFRACTION	r_long_range_B_refined	3.79	10.008	16181
X-RAY DIFFRACTION	r_long_range_B_other	3.703	9.95	16079
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 / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	14180	0.08
1	2	B	14180	0.08
2	1	A	13998	0.08
2	2	C	13998	0.08
3	1	A	13664	0.08
3	2	D	13664	0.08
4	1	A	14253	0.08
4	2	E	14253	0.08
5	1	A	13886	0.08
5	2	F	13886	0.08
6	1	A	13830	0.08
6	2	G	13830	0.08
7	1	A	13586	0.07
7	2	H	13586	0.07
8	1	B	13809	0.07
8	2	C	13809	0.07
9	1	B	13302	0.08
9	2	D	13302	0.08
10	1	B	14324	0.06
10	2	E	14324	0.06
11	1	B	13884	0.07
11	2	F	13884	0.07
12	1	B	13846	0.07
12	2	G	13846	0.07
13	1	B	13422	0.07
13	2	H	13422	0.07
14	1	C	13213	0.07
14	2	D	13213	0.07
15	1	C	14096	0.06
15	2	E	14096	0.06
16	1	C	13966	0.07
16	2	F	13966	0.07
17	1	C	13754	0.07
17	2	G	13754	0.07
18	1	C	13399	0.07
18	2	H	13399	0.07
19	1	D	13508	0.07
19	2	E	13508	0.07
20	1	D	13388	0.07
20	2	F	13388	0.07
21	1	D	13317	0.08
21	2	G	13317	0.08
22	1	D	13323	0.07
22	2	H	13323	0.07
23	1	E	13942	0.06
23	2	F	13942	0.06
24	1	E	14114	0.07
24	2	G	14114	0.07
25	1	E	13500	0.06
25	2	H	13500	0.06
26	1	F	13703	0.07
26	2	G	13703	0.07
27	1	F	13620	0.06
27	2	H	13620	0.06
28	1	G	13431	0.06
28	2	H	13431	0.06

LS refinement shell

Resolution: 2.15→2.206 Å

	R_factor	Num. reflection	% reflection
R_free	0.296	145	5 %
R_work	0.274	7091	-
obs	-	-	99.34 %

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	0.4642	0.1528	0.0839	0.3653	-0.0657	0.0472	-0.0524	-0.0442	0.079	0.1024	0.0093	-0.1654	-0.0741	-0.0119	0.0431	0.2874	-0.0609	0.0571	0.1405	-0.0207	0.2294	98.4592	51.1935	-20.4107
2	0.2947	0.4345	-0.2889	0.6559	-0.5101	1.0496	-0.0424	0.0031	-0.0502	-0.0188	0.0164	-0.0795	-0.0451	-0.0184	0.026	0.2475	-0.0032	0.0464	0.1653	0.0013	0.2021	89.8094	44.3314	-25.3807
3	0.3613	-0.2774	0.1775	0.6717	-0.377	0.8232	-0.0346	-0.0052	-0.0274	0.0904	0.0782	-0.064	-0.0382	0.076	-0.0437	0.2166	-0.0325	0.0392	0.1475	0.0136	0.2474	100.2525	33.9723	-16.2318
4	0.2139	-0.0922	-0.2677	0.6005	-0.0044	0.4715	-0.0586	-0.0453	-0.0632	-0.251	-0.0144	-0.181	0.0917	0.0255	0.073	0.2612	-0.0087	0.0917	0.1008	-0.0216	0.292	104.092	14.6945	-36.0455
5	4.6662	0.2061	1.6751	0.4313	0.2946	0.9287	-0.025	0.1316	-0.1709	-0.1334	0.0144	0.0138	0.036	0.1116	0.0106	0.2306	-0.0098	0.0164	0.1501	0.0107	0.2696	92.7489	9.6463	-29.6827
6	0.3396	0.0501	0.0397	0.4674	-0.0432	0.4654	-0.0396	0.0034	-0.0622	-0.1566	0.0251	-0.0419	0.0197	-0.0064	0.0145	0.2507	-0.0318	0.0576	0.1191	-0.0183	0.2563	92.344	24.9198	-32.4325
7	2.7061	-0.4298	0.8349	0.0896	-0.3717	3.1224	0.2025	-0.3679	-0.3423	-0.0482	0.0402	0.0391	0.1573	-0.4496	-0.2427	0.1547	-0.1235	-0.0372	0.1514	0.1284	0.434	59.3266	9.8239	-15.7256
8	3.1065	-0.3178	-0.6568	0.0659	0.0186	0.2197	-0.0221	-0.0781	-0.4946	-0.0833	0.0136	0.132	0.1368	0.0181	0.0085	0.3068	-0.0477	-0.0894	0.0457	0.0331	0.4499	72.4829	2.1817	-20.847
9	0.3711	-0.3885	0.183	0.5029	-0.0199	0.4514	0.0383	-0.1012	-0.1839	-0.075	0.073	0.1269	-0.0622	-0.1077	-0.1113	0.1786	-0.0471	-0.0083	0.1888	0.0718	0.2953	72.4595	16.5817	-17.6428
10	0.1977	-1.2021	0.0666	8.3145	-0.5804	0.0656	0.0685	-0.0089	0.0424	0.1096	-0.0099	0.0582	-0.0551	-0.0477	-0.0586	0.2475	-0.0066	0.0848	0.3326	0.046	0.2754	59.798	23.342	-0.233
11	0.3862	0.1638	-0.186	0.2379	-0.1989	0.2147	-0.0159	-0.076	0.0277	-0.002	0.0986	0.0707	-0.0935	-0.0695	-0.0827	0.2453	0.0536	0.0662	0.212	0.0631	0.1825	67.6959	43.5585	-9.3689
12	0.241	-0.1931	0.2679	0.4038	0.1249	1.0315	0.0838	-0.0674	-0.1104	-0.029	0.1275	0.0729	-0.0826	-0.0784	-0.2113	0.2154	0.0147	0.0359	0.2273	0.0733	0.188	67.0571	31.8281	-17.3199
13	1.5348	0.0344	-0.6814	1.3828	-0.5383	0.5379	0.0333	-0.1153	0.3899	0.0163	0.1005	0.0031	0.0293	0.0825	-0.1338	0.1642	-0.0215	0.0314	0.2107	-0.0489	0.2967	83.1491	68.348	-59.1069
14	1.2205	0.6138	0.4596	1.0051	0.84	0.7626	0.0602	0.0724	0.1341	-0.1061	0.0639	-0.0765	-0.0582	0.1637	-0.1241	0.2158	-0.0047	0.0114	0.2555	-0.025	0.1475	90.8595	59.8399	-69.4505
15	0.5895	-0.317	0.4914	0.4019	-0.0133	0.7666	0.0042	0.054	0.0927	-0.0047	-0.0118	-0.0056	-0.0032	0.0627	0.0076	0.1639	-0.019	0.0128	0.2273	-0.0332	0.2371	77.1019	57.2715	-65.617
16	0.7625	-0.1774	-0.1137	0.1522	0.0238	0.2242	0.0136	-0.1897	0.1302	-0.079	0.01	0.0748	0.0498	-0.0506	-0.0236	0.1302	0.0138	0.0239	0.2267	-0.0755	0.2699	50.8945	63.3736	-53.2736
17	1.3499	-0.5134	-0.2658	3.6516	-1.2432	0.5771	-0.0291	0.0552	0.0681	0.2446	0.0375	0.032	-0.0786	-0.044	-0.0084	0.1611	-0.0237	0.0011	0.2522	-0.0274	0.2622	54.2806	53.6029	-62.3519
18	0.6941	-0.5444	0.4854	0.4454	-0.4145	0.9624	-0.0914	-0.1151	0.0021	0.0495	0.0521	0.049	0.0599	-0.1274	0.0393	0.1939	-0.0062	0.0399	0.2428	-0.0578	0.2304	66.1537	56.2565	-50.8217
19	0.3404	0.2435	0.0566	0.2057	0.1425	1.035	-0.0413	0.0293	0.0556	-0.0101	-0.0143	0.1581	0.2334	-0.2304	0.0556	0.107	-0.0913	-0.079	0.0828	0.0207	0.6018	40.9514	26.3055	-66.6504
20	0.1242	-0.25	-0.1193	0.5233	0.2434	0.1508	-0.0022	-0.0385	-0.0626	0.0114	0.0253	0.173	0.0407	-0.0205	-0.023	0.1756	-0.0671	-0.0397	0.2048	0.0357	0.3288	49.1093	39.7582	-64.3914
21	0.4128	0.1927	-0.0669	1.1236	-0.1192	1.1414	0.0443	-0.0106	0.031	-0.091	0.1303	0.2565	0.036	-0.0685	-0.1746	0.1947	-0.0222	-0.0579	0.1898	-0.0091	0.2547	56.7529	35.5755	-76.4558
22	2.3369	-0.2379	1.3136	0.0684	-0.1376	2.061	-0.0805	-0.1005	-0.1843	-0.0094	0.0959	0.0363	0.1954	0.1769	-0.0153	0.2798	0.0426	-0.086	0.2106	-0.0531	0.2038	75.7692	20.1539	-81.2151
23	0.2509	0.153	0.2527	0.1537	0.1404	0.5457	0.0422	0.0527	-0.0429	-0.0189	0.0219	0.0419	0.086	0.1212	-0.0641	0.2146	0.0316	-0.0268	0.2687	-0.063	0.1821	79.7776	35.9966	-77.0785
24	0.9155	0.0958	0.4339	0.668	-0.5147	1.1941	0.0961	-0.1054	-0.0556	0.0109	0.0761	0.0777	0.0379	-0.0202	-0.1722	0.1972	0.0216	-0.0554	0.2067	-0.0337	0.2052	68.2758	28.5279	-65.7331

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	-4 - 115
2	X-RAY DIFFRACTION	2	A	116 - 194
3	X-RAY DIFFRACTION	3	A	195 - 255
4	X-RAY DIFFRACTION	4	B	-4 - 98
5	X-RAY DIFFRACTION	5	B	99 - 137
6	X-RAY DIFFRACTION	6	B	138 - 255
7	X-RAY DIFFRACTION	7	C	-3 - 34
8	X-RAY DIFFRACTION	8	C	35 - 114
9	X-RAY DIFFRACTION	9	C	115 - 255
10	X-RAY DIFFRACTION	10	D	-5 - 7
11	X-RAY DIFFRACTION	11	D	8 - 176
12	X-RAY DIFFRACTION	12	D	177 - 255
13	X-RAY DIFFRACTION	13	E	-1 - 28
14	X-RAY DIFFRACTION	14	E	29 - 109
15	X-RAY DIFFRACTION	15	E	110 - 255
16	X-RAY DIFFRACTION	16	F	-3 - 154
17	X-RAY DIFFRACTION	17	F	155 - 184
18	X-RAY DIFFRACTION	18	F	185 - 255
19	X-RAY DIFFRACTION	19	G	0 - 93
20	X-RAY DIFFRACTION	20	G	94 - 207
21	X-RAY DIFFRACTION	21	G	208 - 255
22	X-RAY DIFFRACTION	22	H	-4 - 55
23	X-RAY DIFFRACTION	23	H	56 - 189
24	X-RAY DIFFRACTION	24	H	190 - 255

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