PDB-6yur: Crystal structure of S. aureus FabI inhibited by SKTS1

ID or keywords:

Entry

Database: PDB / ID: 6yur

Title

Crystal structure of S. aureus FabI inhibited by SKTS1

Components

Enoyl-[acyl-carrier-protein] reductase [NADPH]

Keywords

OXIDOREDUCTASE / bacterial enoyl-ACP reductase / diphenylether / residence time

Function / homology

Function and homology information

enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific) / : / enoyl-[acyl-carrier-protein] reductase (NADH) activity / fatty acid biosynthetic process / nucleotide binding
Similarity search - Function

Biological species

Staphylococcus aureus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.96 Å

Authors

Weinrich, J.D. / Eltschkner, S. / Schiebel, J. / Kehrein, J. / Le, T.A. / Davoodi, S. / Merget, B. / Tonge, P.J. / Engels, B. / Sotriffer, C.A. / Kisker, C.

Funding support

Germany, 1items

Citation

Journal: Acs Infect Dis. / Year: 2021
Title: A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure.
Authors: Eltschkner, S. / Kehrein, J. / Le, T.A. / Davoodi, S. / Merget, B. / Basak, S. / Weinrich, J.D. / Schiebel, J. / Tonge, P.J. / Engels, B. / Sotriffer, C. / Kisker, C.

History

Deposition	Apr 27, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 24, 2021	Provider: repository / Type: Initial release
Revision 1.1	Apr 21, 2021	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.2	Jan 24, 2024	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 / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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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Validation report

Summary document	6yur_validation.pdf.gz	4.4 MB	Display	wwPDB validaton report
Full document	6yur_full_validation.pdf.gz	4.4 MB	Display
Data in XML	6yur_validation.xml.gz	88.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/yu/6yur ftp://data.pdbj.org/pub/pdb/validation_reports/yu/6yur	HTTPS FTP

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Related structure data

Related structure data	6yuuC 4bnhS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6tbb-1 4bnm-1 4d45-1 6tbb-2 4ali-2 4bni-2 4bnj-1 4bnk-2 2qio-d 6tbc-1 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

6yuuC

4bnhS

S: Starting model for refinement

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	#90 - Jun 2007 Fatty Acid Synthase similarity (2) #77 - May 2006 Glucose Oxidase similarity (1)

Deposited unit

A: Enoyl-[acyl-carrier-protein] reductase [NADPH]

B: Enoyl-[acyl-carrier-protein] reductase [NADPH]

C: Enoyl-[acyl-carrier-protein] reductase [NADPH]

D: Enoyl-[acyl-carrier-protein] reductase [NADPH]

E: Enoyl-[acyl-carrier-protein] reductase [NADPH]

F: Enoyl-[acyl-carrier-protein] reductase [NADPH]

G: Enoyl-[acyl-carrier-protein] reductase [NADPH]

H: Enoyl-[acyl-carrier-protein] reductase [NADPH]

hetero molecules

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

1

E: Enoyl-[acyl-carrier-protein] reductase [NADPH]

G: Enoyl-[acyl-carrier-protein] reductase [NADPH]

hetero molecules

A: Enoyl-[acyl-carrier-protein] reductase [NADPH]

F: Enoyl-[acyl-carrier-protein] reductase [NADPH]

hetero molecules

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

2

A: Enoyl-[acyl-carrier-protein] reductase [NADPH]

F: Enoyl-[acyl-carrier-protein] reductase [NADPH]

hetero molecules

E: Enoyl-[acyl-carrier-protein] reductase [NADPH]

G: Enoyl-[acyl-carrier-protein] reductase [NADPH]

hetero molecules

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

3

B: Enoyl-[acyl-carrier-protein] reductase [NADPH]

C: Enoyl-[acyl-carrier-protein] reductase [NADPH]

D: Enoyl-[acyl-carrier-protein] reductase [NADPH]

H: Enoyl-[acyl-carrier-protein] reductase [NADPH]

hetero molecules

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

Unit cell

Length a, b, c (Å)	90.349, 94.560, 94.781
Angle α, β, γ (deg.)	98.47, 111.71, 97.42
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

Dom-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	VAL	VAL	ILE	ILE	A	A	2 - 255	28 - 281
2	1	VAL	VAL	ILE	ILE	B	B	2 - 255	28 - 281
1	2	VAL	VAL	LYS	LYS	A	A	2 - 256	28 - 282
2	2	VAL	VAL	LYS	LYS	C	C	2 - 256	28 - 282
1	3	VAL	VAL	ILE	ILE	A	A	2 - 255	28 - 281
2	3	VAL	VAL	ILE	ILE	D	D	2 - 255	28 - 281
1	4	VAL	VAL	ILE	ILE	A	A	2 - 255	28 - 281
2	4	VAL	VAL	ILE	ILE	E	E	2 - 255	28 - 281
1	5	VAL	VAL	ILE	ILE	A	A	2 - 255	28 - 281
2	5	VAL	VAL	ILE	ILE	F	F	2 - 255	28 - 281
1	6	ASN	ASN	ILE	ILE	A	A	3 - 255	29 - 281
2	6	ASN	ASN	ILE	ILE	G	G	3 - 255	29 - 281
1	7	VAL	VAL	LYS	LYS	A	A	2 - 256	28 - 282
2	7	VAL	VAL	LYS	LYS	H	H	2 - 256	28 - 282
1	8	VAL	VAL	ILE	ILE	B	B	2 - 255	28 - 281
2	8	VAL	VAL	ILE	ILE	C	C	2 - 255	28 - 281
1	9	MET	MET	LYS	LYS	B	B	1 - 256	27 - 282
2	9	MET	MET	LYS	LYS	D	D	1 - 256	27 - 282
1	10	MET	MET	LYS	LYS	B	B	1 - 256	27 - 282
2	10	MET	MET	LYS	LYS	E	E	1 - 256	27 - 282
1	11	MET	MET	LYS	LYS	B	B	1 - 256	27 - 282
2	11	MET	MET	LYS	LYS	F	F	1 - 256	27 - 282
1	12	ASN	ASN	ILE	ILE	B	B	3 - 255	29 - 281
2	12	ASN	ASN	ILE	ILE	G	G	3 - 255	29 - 281
1	13	VAL	VAL	ILE	ILE	B	B	2 - 255	28 - 281
2	13	VAL	VAL	ILE	ILE	H	H	2 - 255	28 - 281
1	14	VAL	VAL	ILE	ILE	C	C	2 - 255	28 - 281
2	14	VAL	VAL	ILE	ILE	D	D	2 - 255	28 - 281
1	15	VAL	VAL	ILE	ILE	C	C	2 - 255	28 - 281
2	15	VAL	VAL	ILE	ILE	E	E	2 - 255	28 - 281
1	16	VAL	VAL	ILE	ILE	C	C	2 - 255	28 - 281
2	16	VAL	VAL	ILE	ILE	F	F	2 - 255	28 - 281
1	17	ASN	ASN	ILE	ILE	C	C	3 - 255	29 - 281
2	17	ASN	ASN	ILE	ILE	G	G	3 - 255	29 - 281
1	18	VAL	VAL	LYS	LYS	C	C	2 - 256	28 - 282
2	18	VAL	VAL	LYS	LYS	H	H	2 - 256	28 - 282
1	19	MET	MET	LYS	LYS	D	D	1 - 256	27 - 282
2	19	MET	MET	LYS	LYS	E	E	1 - 256	27 - 282
1	20	MET	MET	LYS	LYS	D	D	1 - 256	27 - 282
2	20	MET	MET	LYS	LYS	F	F	1 - 256	27 - 282
1	21	ASN	ASN	ILE	ILE	D	D	3 - 255	29 - 281
2	21	ASN	ASN	ILE	ILE	G	G	3 - 255	29 - 281
1	22	VAL	VAL	ILE	ILE	D	D	2 - 255	28 - 281
2	22	VAL	VAL	ILE	ILE	H	H	2 - 255	28 - 281
1	23	MET	MET	LYS	LYS	E	E	1 - 256	27 - 282
2	23	MET	MET	LYS	LYS	F	F	1 - 256	27 - 282
1	24	ASN	ASN	ILE	ILE	E	E	3 - 255	29 - 281
2	24	ASN	ASN	ILE	ILE	G	G	3 - 255	29 - 281
1	25	VAL	VAL	ILE	ILE	E	E	2 - 255	28 - 281
2	25	VAL	VAL	ILE	ILE	H	H	2 - 255	28 - 281
1	26	ASN	ASN	ILE	ILE	F	F	3 - 255	29 - 281
2	26	ASN	ASN	ILE	ILE	G	G	3 - 255	29 - 281
1	27	VAL	VAL	ILE	ILE	F	F	2 - 255	28 - 281
2	27	VAL	VAL	ILE	ILE	H	H	2 - 255	28 - 281
1	28	ASN	ASN	ILE	ILE	G	G	3 - 255	29 - 281
2	28	ASN	ASN	ILE	ILE	H	H	3 - 255	29 - 281

NCS ensembles :

#1: Protein	Enoyl-[acyl-carrier-protein] reductase [NADPH] / ENR Mass: 31144.240 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Details: N-terminal His6-tag / Source: (gene. exp.) Staphylococcus aureus (bacteria) / Production host: Escherichia coli (E. coli) References: UniProt: A0A0J9X1X7, enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific)
#2: Chemical	ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE Mass: 743.405 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₇O₁₇P₃
#3: Chemical	ChemComp-F9T / 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol Mass: 379.449 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₃H₂₅NO₄ / Feature type: SUBJECT OF INVESTIGATION
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 806 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.93 Å³/Da / Density % sol: 57.97 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: 0.1 M Na/K-PO4, pH 6.5, 35 % MPD

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.976251 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Apr 24, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.976251 Å / Relative weight: 1
Reflection	Resolution: 1.96→49.55 Å / Num. obs: 185831 / % possible obs: 91.6 % / Redundancy: 3.7 % / CC_1/2: 0.994 / R_merge(I) obs: 0.138 / Net I/σ(I): 4.7
Reflection shell	Resolution: 1.96→1.99 Å / Redundancy: 3.8 % / Mean I/σ(I) obs: 0.4 / Num. unique obs: 9361 / CC_1/2: 0.345 / % possible all: 93.2

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0222	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4BNH

4bnh

Resolution: 1.96→49.55 Å / Cor.coef. F_o:F_c: 0.952 / Cor.coef. F_o:F_c free: 0.933 / SU B: 13.724 / SU ML: 0.183 / Cross valid method: THROUGHOUT / ESU R: 0.189 / ESU R Free: 0.166 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.25956	9068	4.9 %	RANDOM
R_work	0.22972	-	-	-
obs	0.23118	176747	91.63 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 39.379 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.78 Å²	0.34 Å²	0.31 Å²
2-	-	-0.61 Å²	-0.42 Å²
3-	-	-	-0.2 Å²

Refinement step

Cycle: 1 / Resolution: 1.96→49.55 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15721	0	608	806	17135

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.015	16715
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	15256
X-RAY DIFFRACTION	r_angle_refined_deg	1.822	1.785	22624
X-RAY DIFFRACTION	r_angle_other_deg	0.571	1.765	35669
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.646	5	2067
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.164	21.621	654
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.698	15	2556
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.9	15	91
X-RAY DIFFRACTION	r_chiral_restr	0.074	0.2	2159
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	18674
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2930
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	1.217	1.778	8244
X-RAY DIFFRACTION	r_mcbond_other	1.217	1.778	8245
X-RAY DIFFRACTION	r_mcangle_it	1.949	2.66	10307
X-RAY DIFFRACTION	r_mcangle_other	1.949	2.66	10308
X-RAY DIFFRACTION	r_scbond_it	1.491	2.074	8471
X-RAY DIFFRACTION	r_scbond_other	1.491	2.074	8472
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	2.388	3.049	12313
X-RAY DIFFRACTION	r_long_range_B_refined	5.264	22.862	18696
X-RAY DIFFRACTION	r_long_range_B_other	5.24	22.6	18564
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	8150	0.04
1	2	B	8150	0.04
2	1	A	8216	0.04
2	2	C	8216	0.04
3	1	A	8132	0.05
3	2	D	8132	0.05
4	1	A	8157	0.04
4	2	E	8157	0.04
5	1	A	8157	0.05
5	2	F	8157	0.05
6	1	A	8133	0.04
6	2	G	8133	0.04
7	1	A	8171	0.05
7	2	H	8171	0.05
8	1	B	8152	0.04
8	2	C	8152	0.04
9	1	B	8216	0.04
9	2	D	8216	0.04
10	1	B	8209	0.03
10	2	E	8209	0.03
11	1	B	8217	0.05
11	2	F	8217	0.05
12	1	B	8069	0.05
12	2	G	8069	0.05
13	1	B	8088	0.05
13	2	H	8088	0.05
14	1	C	8131	0.05
14	2	D	8131	0.05
15	1	C	8127	0.05
15	2	E	8127	0.05
16	1	C	8137	0.05
16	2	F	8137	0.05
17	1	C	8065	0.05
17	2	G	8065	0.05
18	1	C	8128	0.05
18	2	H	8128	0.05
19	1	D	8251	0.04
19	2	E	8251	0.04
20	1	D	8245	0.06
20	2	F	8245	0.06
21	1	D	8109	0.05
21	2	G	8109	0.05
22	1	D	8133	0.05
22	2	H	8133	0.05
23	1	E	8207	0.05
23	2	F	8207	0.05
24	1	E	8080	0.05
24	2	G	8080	0.05
25	1	E	8086	0.05
25	2	H	8086	0.05
26	1	F	8089	0.06
26	2	G	8089	0.06
27	1	F	8106	0.06
27	2	H	8106	0.06
28	1	G	8115	0.04
28	2	H	8115	0.04

LS refinement shell

Resolution: 1.96→2.011 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.453	654	-
R_work	0.448	13343	-
obs	-	-	93.2 %

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	6.0667	0.961	1.3229	5.6227	1.2522	3.9097	-0.0648	0.0989	-0.1724	0.3244	0.1427	-0.3992	0.0485	0.4046	-0.0779	0.2335	0.0253	0.083	0.1819	0.0071	0.0816	12.5999	32.9227	20.6788
2	3.1806	1.0063	0.5639	1.7522	0.2846	1.6748	0.0051	-0.469	-0.1974	0.3578	-0.0091	-0.1503	0.1177	0.1842	0.004	0.3061	-0.0011	0.097	0.1853	-0.0162	0.0887	4.3429	34.8591	27.3073
3	3.0896	-0.6734	2.2821	0.1534	-0.5666	3.3839	0.0498	-0.2421	-0.1083	0.0099	0.0412	0.0442	0.2639	-0.1668	-0.0909	0.3018	-0.0501	0.1619	0.0594	-0.0359	0.1115	-8.3382	40.3861	13.8603
4	1.9987	0.5353	0.3271	3.0161	-0.0194	1.476	0.0571	-0.1771	-0.151	0.0362	0.0171	-0.0956	0.0728	0.039	-0.0742	0.2281	-0.0527	0.1372	0.052	-0.0353	0.1146	2.2588	40.5249	9.7368
5	6.5966	0.5676	-2.7204	2.9951	-0.8999	3.7629	0.0636	0.3656	-0.4507	-0.367	-0.0274	0.1493	0.2685	-0.2768	-0.0363	0.2755	0.0099	0.0575	0.0956	-0.0442	0.1795	7.0732	24.8188	-1.765
6	1.385	0.3204	-0.9512	2.6829	0.2484	1.411	-0.0535	-0.2129	-0.0154	-0.0589	0.0156	-0.1148	0.0669	0.1982	0.0379	0.2365	-0.0294	0.1416	0.0814	-0.0501	0.1115	12.9333	38.2299	6.7394
7	5.8198	-0.4885	-0.1788	3.8001	-0.9048	1.6398	-0.0784	-0.1658	-0.3242	0.2152	0.0415	-0.0798	0.1428	0.3382	0.0368	0.2987	0.0092	0.0349	0.1775	-0.0706	0.0903	-2.6813	0.3516	50.8318
8	2.6507	-0.8165	-0.2272	2.6423	-0.1371	1.7666	-0.0116	-0.2747	0.0982	0.4605	0.04	-0.3271	-0.0503	0.3492	-0.0284	0.3167	-0.0406	0.072	0.1953	-0.0957	0.1556	-1.1107	11.023	50.5647
9	3.5015	-0.9562	2.1268	1.8146	-0.1454	1.4682	-0.067	-0.2905	0.2182	0.1562	-0.0034	-0.0398	-0.0786	-0.138	0.0703	0.2885	-0.0381	0.1454	0.1132	-0.0793	0.114	-15.0647	15.5599	38.0267
10	0.9758	-0.2417	-0.1235	2.2701	-0.1532	1.7941	-0.0604	-0.2159	-0.0416	0.2158	0.046	0.0654	0.0906	-0.0881	0.0144	0.2625	-0.0301	0.1473	0.095	-0.0365	0.1013	-14.6473	-0.6591	40.2425
11	3.0671	1.3513	0.7433	3.2177	0.9477	3.2452	-0.0614	0.3435	0.2009	-0.4133	0.032	0.4087	-0.2393	-0.2092	0.0295	0.2914	0.0468	0.0554	0.0918	-0.0167	0.2002	-31.9894	22.9601	10.183
12	2.9371	-0.9264	1.6826	1.5633	-0.6909	1.6059	-0.0052	0.1004	0.4534	-0.0027	-0.1098	-0.0175	-0.2191	-0.0507	0.115	0.2845	-0.0289	0.1612	0.0743	-0.0251	0.1899	-24.2963	21.4982	24.9862
13	0.9754	0.0833	0.2196	1.6255	0.0042	1.8762	-0.0101	0.1621	0.0406	-0.1611	-0.0544	0.0138	0.0158	0.0494	0.0645	0.2294	-0.031	0.1414	0.0565	-0.0371	0.1171	-23.1194	7.4338	16.8401
14	4.1091	0.6146	-0.2184	2.4175	-0.5699	6.1462	0.0763	-0.2892	-0.1137	0.2343	0.081	-0.2201	-0.0556	0.302	-0.1573	0.2744	0.0633	0.0382	0.0754	-0.0519	0.1812	0.1633	-24.3247	36.3732
15	1.7573	-0.8703	0.4876	2.1484	3.1859	7.1369	0.1138	-0.0309	-0.3083	0.1122	0.167	-0.0404	0.2887	0.3465	-0.2808	0.347	0.0105	0.0047	0.1146	0.0278	0.3753	1.2429	-33.5434	31.7305
16	1.6836	0.15	0.4179	1.3149	0.202	3.0545	0.1021	-0.2712	-0.3788	0.2228	-0.0121	-0.2139	0.4723	0.045	-0.09	0.433	0.0126	0.0959	0.101	0.0046	0.2432	-8.199	-33.8233	34.8901
17	3.0944	-0.9183	2.7717	0.3787	-0.7893	2.4948	0.2964	0.3903	-0.0711	-0.2602	-0.2248	-0.0257	0.2397	0.3074	-0.0716	0.4288	0.0842	0.2401	0.2227	-0.1077	0.2508	-17.2899	-24.8577	12.6496
18	1.8246	-0.146	-0.0634	1.0709	0.9235	1.3936	0.0434	-0.087	-0.1716	0.1095	-0.0194	0.0353	0.2135	-0.0189	-0.024	0.305	-0.0316	0.1602	0.0336	-0.0359	0.1564	-17.05	-21.071	30.5144
19	1.6965	0.7395	0.2787	2.7059	-0.2779	0.9823	0.046	0.2692	-0.02	-0.2697	0.0737	-0.2355	-0.0706	0.2794	-0.1197	0.2923	0.0191	0.155	0.1534	-0.0601	0.1297	-2.8178	-13.0399	22.1622
20	2.3254	0.9999	0.0809	1.8109	-0.2647	2.2459	-0.0723	-0.0423	-0.0659	0.2512	-0.0845	-0.3117	-0.0886	0.1246	0.1567	0.3408	-0.034	0.128	0.0617	-0.0291	0.2104	-6.6603	-11.2777	33.4488
21	4.2011	-0.5733	0.4832	6.2062	0.5415	3.4123	-0.1003	0.1744	0.001	0.0949	-0.0509	0.366	-0.0509	-0.2592	0.1512	0.2603	0.0262	0.0929	0.2329	-0.0121	0.0578	-40.8914	32.5027	53.0179
22	6.3882	-4.0076	-1.0696	3.762	2.2631	2.33	0.0302	0.4961	-0.0586	-0.2418	-0.0956	0.122	-0.2236	0.0435	0.0654	0.3636	-0.0502	0.0792	0.3151	0.0557	0.147	-34.9994	30.4733	44.7674
23	3.145	-1.1665	0.4361	3.1858	-0.2667	1.5174	-0.0535	0.5172	0.3631	-0.2744	-0.0288	0.0017	-0.2318	-0.0522	0.0823	0.3855	-0.0076	0.1257	0.2147	0.0126	0.1479	-29.8646	37.582	49.5154
24	2.6686	-0.9125	1.3014	0.7211	-1.3519	2.6923	0.0695	0.1991	0.0708	-0.1362	-0.0529	-0.0375	0.1676	0.1296	-0.0166	0.3755	-0.0876	0.2125	0.1557	-0.0999	0.1496	-19.2514	28.712	60.9287
25	2.4185	-0.5949	0.3127	3.3579	1.0841	1.4062	0.0303	0.1444	0.0835	-0.1274	0.0297	-0.0259	-0.0394	0.0881	-0.06	0.2719	-0.0448	0.158	0.0562	-0.0401	0.1066	-27.9639	32.0823	67.3415
26	2.6591	-1.5846	0.4313	4.0308	-0.373	1.7323	0.0786	0.2815	-0.2074	-0.0873	-0.1224	0.1078	0.1194	-0.0122	0.0438	0.2321	-0.0421	0.1199	0.0942	-0.0666	0.0909	-33.2109	25.1363	61.2566
27	5.6482	0.7875	-3.5955	1.6316	0.5251	5.1485	-0.0019	0.0666	-0.5528	0.0343	-0.0704	-0.058	0.624	-0.0078	0.0723	0.3143	-0.0168	0.0453	0.0965	-0.0832	0.2124	-39.8375	12.8121	67.7166
28	1.5198	0.8837	-0.1792	2.3414	0.1654	0.9224	-0.0585	0.092	0.0085	-0.046	0.0868	0.0431	-0.1259	-0.2236	-0.0283	0.3033	-0.0217	0.1641	0.1123	-0.0532	0.1198	-40.7102	29.7268	67.7409
29	4.4834	1.9866	2.2671	4.145	0.5098	4.835	0.0089	0.3075	-0.0679	-0.4086	0.047	0.1866	-0.352	-0.1005	-0.0558	0.2702	0.0867	0.1026	0.1682	-0.0544	0.1692	-23.0471	58.2684	-11.1822
30	1.6709	-0.0498	0.2118	2.7671	-0.7665	4.4293	0.0353	0.1383	0.1684	-0.107	0.0345	0.4573	-0.2442	-0.5775	-0.0698	0.2255	0.0481	0.0823	0.2284	-0.09	0.2314	-30.7998	55.2625	-3.0908
31	4.2326	-0.6315	2.7595	0.2034	-0.8583	3.9323	-0.1261	-0.1992	0.4053	0.0421	-0.0025	0.0076	-0.1057	-0.1559	0.1286	0.2669	0.0105	0.1238	0.0976	-0.0913	0.1814	-13.7674	52.8605	8.81
32	0.8772	-0.6667	-0.3433	1.7826	0.1225	2.1979	-0.0561	0.0329	0.0094	-0.0015	-0.0187	0.1687	-0.0382	-0.199	0.0748	0.2489	-0.0287	0.1418	0.0441	-0.0425	0.1338	-13.1834	46.114	-1.4714
33	3.3502	0.8647	1.3319	3.4488	2.2472	4.3255	-0.0349	-0.0576	0.3822	-0.1263	0.0057	-0.1067	-0.3707	-0.1636	0.0292	0.2317	0.015	0.1194	0.0099	-0.0086	0.1249	-12.6004	57.8657	-2.59
34	5.5138	-0.9907	-3.8476	3.5455	-1.9885	5.2166	0.1208	-0.3116	0.7287	0.2604	0.0359	-0.3802	-0.5007	0.3553	-0.1567	0.4387	-0.0474	0.0653	0.0937	-0.0341	0.3003	-1.4754	68.2965	-4.8951
35	2.0882	0.55	-0.5535	2.3896	-0.2203	1.0975	-0.076	0.3462	0.2461	-0.1458	0.0815	-0.0049	-0.1313	-0.0102	-0.0055	0.3567	-0.0266	0.1543	0.1135	-0.001	0.167	-8.5038	54.765	-12.2346
36	2.7982	-0.4286	0.1572	4.617	-0.6693	5.489	0.0896	-0.1721	-0.0631	0.1787	-0.0551	-0.3736	-0.0287	0.3988	-0.0345	0.1529	-0.0438	0.063	0.3148	-0.0844	0.2118	-0.5191	26.0265	88.1526
37	2.1286	1.0007	0.8362	0.5647	0.9774	5.0995	-0.2137	-0.1686	0.0731	-0.1675	0.0284	-0.0422	-0.9415	0.9073	0.1853	0.5583	-0.0588	0.0244	0.5818	-0.0505	0.6182	7.0331	29.1781	83.064
38	3.0101	-1.2178	1.1338	1.5751	-0.7524	1.9189	0.0246	0.1115	0.157	-0.0856	-0.0489	-0.3738	-0.0454	0.3867	0.0243	0.2592	-0.0958	0.1812	0.1785	-0.0991	0.2124	-8.7118	27.4185	74.1769
39	1.8067	0.2687	0.1361	1.0142	0.5305	2.336	-0.0297	-0.0464	0.295	0.0729	-0.0244	-0.1823	-0.2756	0.2449	0.0541	0.281	-0.0972	0.1124	0.1265	-0.0581	0.2362	-16.2633	31.1747	85.6149
40	4.4605	-1.0109	-1.031	3.8918	0.3406	4.9194	-0.0454	0.2777	0.0947	0.0668	-0.0578	0.3929	-0.2596	-0.3408	0.1032	0.2456	-0.0481	-0.0303	0.1899	-0.144	0.347	-44.3278	-9.4934	9.2697
41	3.7218	-1.7212	-0.0105	5.0492	-0.1039	0.1434	-0.2719	-0.3528	-0.4907	0.3481	0.289	1.0244	0.0917	-0.2617	-0.0171	0.5028	-0.0697	-0.029	0.5655	-0.0617	0.5363	-48.7121	-18.8701	8.4001
42	1.7498	-0.2995	0.409	2.6922	-1.3594	3.6441	0.0497	0.3028	-0.2332	-0.518	-0.0772	0.376	0.3372	-0.3088	0.0276	0.3558	-0.0306	-0.0037	0.1988	-0.1602	0.3227	-38.8643	-20.4045	4.5852
43	3.2387	-1.7023	3.8379	0.9937	-2.0032	4.5512	0.1352	-0.6831	-0.3419	-0.0009	0.2482	0.3561	0.1939	-0.8261	-0.3834	0.3336	-0.119	0.1571	0.2622	-0.1145	0.3585	-29.7819	-27.1838	27.4284
44	2.2813	0.1679	-0.0795	1.6828	-0.0832	1.5797	0.0771	0.1336	-0.2767	-0.1276	-0.0571	0.215	0.0403	-0.1351	-0.02	0.2724	-0.0354	0.1222	0.0612	-0.0864	0.1989	-27.5555	-14.7426	14.3296
45	2.6521	-0.3662	0.189	2.4747	-0.5255	3.3833	0.0242	-0.2682	-0.2523	0.1317	0.0141	0.4673	0.3615	-0.5225	-0.0382	0.2867	-0.0749	0.0788	0.1427	-0.0609	0.2472	-37.4849	-12.5384	20.246
46	2.4219	1.0177	1.6205	6.3719	0.232	5.467	0.1728	-0.5651	-0.3932	0.4701	-0.0142	0.1516	0.2872	-0.4447	-0.1586	0.2371	-0.0359	0.1246	0.2847	0.006	0.3439	-41.5194	-4.6867	32.9262
47	1.0727	0.5445	0.0549	3.1272	-0.031	0.8242	0.0057	-0.072	-0.0671	-0.1956	-0.0451	0.4469	0.037	-0.192	0.0394	0.2219	-0.0399	0.1171	0.1177	-0.0745	0.2231	-34.4165	-2.3668	17.8039

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 30
2	X-RAY DIFFRACTION	2	A	31 - 98
3	X-RAY DIFFRACTION	3	A	99 - 135
4	X-RAY DIFFRACTION	4	A	136 - 203
5	X-RAY DIFFRACTION	5	A	204 - 222
6	X-RAY DIFFRACTION	6	A	223 - 256
7	X-RAY DIFFRACTION	7	B	2 - 30
8	X-RAY DIFFRACTION	8	B	31 - 98
9	X-RAY DIFFRACTION	9	B	99 - 135
10	X-RAY DIFFRACTION	10	B	136 - 256
11	X-RAY DIFFRACTION	11	C	2 - 69
12	X-RAY DIFFRACTION	12	C	70 - 135
13	X-RAY DIFFRACTION	13	C	136 - 256
14	X-RAY DIFFRACTION	14	D	2 - 30
15	X-RAY DIFFRACTION	15	D	31 - 53
16	X-RAY DIFFRACTION	16	D	54 - 98
17	X-RAY DIFFRACTION	17	D	99 - 122
18	X-RAY DIFFRACTION	18	D	123 - 181
19	X-RAY DIFFRACTION	19	D	182 - 222
20	X-RAY DIFFRACTION	20	D	223 - 256
21	X-RAY DIFFRACTION	21	E	2 - 30
22	X-RAY DIFFRACTION	22	E	31 - 53
23	X-RAY DIFFRACTION	23	E	54 - 98
24	X-RAY DIFFRACTION	24	E	99 - 135
25	X-RAY DIFFRACTION	25	E	136 - 181
26	X-RAY DIFFRACTION	26	E	182 - 203
27	X-RAY DIFFRACTION	27	E	204 - 222
28	X-RAY DIFFRACTION	28	E	223 - 256
29	X-RAY DIFFRACTION	29	F	2 - 30
30	X-RAY DIFFRACTION	30	F	31 - 84
31	X-RAY DIFFRACTION	31	F	85 - 122
32	X-RAY DIFFRACTION	32	F	123 - 181
33	X-RAY DIFFRACTION	33	F	182 - 203
34	X-RAY DIFFRACTION	34	F	204 - 222
35	X-RAY DIFFRACTION	35	F	223 - 256
36	X-RAY DIFFRACTION	36	G	3 - 41
37	X-RAY DIFFRACTION	37	G	42 - 69
38	X-RAY DIFFRACTION	38	G	70 - 157
39	X-RAY DIFFRACTION	39	G	158 - 256
40	X-RAY DIFFRACTION	40	H	2 - 30
41	X-RAY DIFFRACTION	41	H	31 - 54
42	X-RAY DIFFRACTION	42	H	55 - 98
43	X-RAY DIFFRACTION	43	H	99 - 122
44	X-RAY DIFFRACTION	44	H	123 - 181
45	X-RAY DIFFRACTION	45	H	182 - 203
46	X-RAY DIFFRACTION	46	H	204 - 222
47	X-RAY DIFFRACTION	47	H	223 - 256

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