PDB-4qn2: 2.6 Angstrom resolution crystal structure of betaine aldehyde deh...

ID or keywords:

Entry

Database: PDB / ID: 4qn2

Title

2.6 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) G234S mutant from Staphylococcus aureus (IDP00699) in complex with NAD+ and BME-free Cys289

Components

Betaine aldehyde dehydrogenase

Keywords

OXIDOREDUCTASE / BetB /

structural genomics / NAD / NIAID /

National Institute of Allergy and Infectious Diseases / CSGID /

Rossmann fold / Center for Structural Genomics of Infectious Diseases

Function / homology

Function and homology information

cellular response to chemical stimulus /

betaine-aldehyde dehydrogenase /

betaine-aldehyde dehydrogenase activity / glycine betaine biosynthetic process from choline /

nucleotide binding /

metal ion binding
Similarity search - Function

Biological species

Staphylococcus aureus subsp. aureus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.6 Å

Authors

Halavaty, A.S. / Minasov, G. / Chen, C. / Joo, J.C. / Yakunin, A.F. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: Acta Crystallogr.,Sect.D / Year: 2015
Title: Structural and functional analysis of betaine aldehyde dehydrogenase from Staphylococcus aureus.
Authors: Halavaty, A.S. / Rich, R.L. / Chen, C. / Joo, J.C. / Minasov, G. / Dubrovska, I. / Winsor, J.R. / Myszka, D.G. / Duban, M. / Shuvalova, L. / Yakunin, A.F. / Anderson, W.F.

History

Deposition	Jun 17, 2014	Deposition site: RCSB / Processing site: RCSB
Supersession	Jul 2, 2014	ID: 4NI4
Revision 1.0	Jul 2, 2014	Provider: repository / Type: Initial release
Revision 1.1	May 13, 2015	Group: Database references
Revision 1.2	Jun 3, 2015	Group: Database references
Revision 1.3	Nov 22, 2017	Group: Refinement description / Category: software / Item: _software.name
Revision 1.4	Sep 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / 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 / struct_ref_seq_dif / struct_site 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 / _struct_ref_seq_dif.details / _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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Download

PDBx/mmCIF format	4qn2.cif.gz	1.5 MB	Display	PDBx/mmCIF format
PDB format	pdb4qn2.ent.gz	1.2 MB	Display	PDB format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qn/4qn2 ftp://data.pdbj.org/pub/pdb/validation_reports/qn/4qn2	HTTPS FTP

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Related structure data

Related structure data	4neaC 4nu9C 4q92C 4qjeC 4qtoC 4mpbS 4mpy S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4zxu-1 4qto-d 4zwl-1 5dib-d 4zwl-2 1bpw-d 4zxu-2 4mpy-1 4mpb-3 5gt6-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 - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: CSGID-IDP00699

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#127 - Jul 2010 Crystallins similarity (7) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (7)

Deposited unit

A: Betaine aldehyde dehydrogenase

B: Betaine aldehyde dehydrogenase

C: Betaine aldehyde dehydrogenase

D: Betaine aldehyde dehydrogenase

E: Betaine aldehyde dehydrogenase

F: Betaine aldehyde dehydrogenase

G: Betaine aldehyde dehydrogenase

H: Betaine aldehyde dehydrogenase

hetero molecules

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

1

A: Betaine aldehyde dehydrogenase

D: Betaine aldehyde dehydrogenase

F: Betaine aldehyde dehydrogenase

G: Betaine aldehyde dehydrogenase

hetero molecules

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

2

B: Betaine aldehyde dehydrogenase

C: Betaine aldehyde dehydrogenase

E: Betaine aldehyde dehydrogenase

H: Betaine aldehyde dehydrogenase

hetero molecules

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

Unit cell

Length a, b, c (Å)	88.592, 168.368, 144.523
Angle α, β, γ (deg.)	90.00, 104.92, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 0 / Beg auth comp-ID: MET / Beg label comp-ID: MET / Refine code: 0

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	SER	SER	A	A	1 - 495	22 - 516
2	1	SER	SER	B	B	1 - 495	22 - 516
1	2	SER	SER	A	A	1 - 495	22 - 516
2	2	SER	SER	C	C	1 - 495	22 - 516
1	3	SER	SER	A	A	1 - 495	22 - 516
2	3	SER	SER	D	D	1 - 495	22 - 516
1	4	SER	SER	A	A	1 - 495	22 - 516
2	4	SER	SER	E	E	1 - 495	22 - 516
1	5	SER	SER	A	A	1 - 495	22 - 516
2	5	SER	SER	F	F	1 - 495	22 - 516
1	6	SER	SER	A	A	1 - 495	22 - 516
2	6	SER	SER	G	G	1 - 495	22 - 516
1	7	SER	SER	A	A	1 - 495	22 - 516
2	7	SER	SER	H	H	1 - 495	22 - 516
1	8	LYS	LYS	B	B	1 - 496	22 - 517
2	8	LYS	LYS	C	C	1 - 496	22 - 517
1	9	LYS	LYS	B	B	1 - 496	22 - 517
2	9	LYS	LYS	D	D	1 - 496	22 - 517
1	10	LYS	LYS	B	B	1 - 496	22 - 517
2	10	LYS	LYS	E	E	1 - 496	22 - 517
1	11	LYS	LYS	B	B	1 - 496	22 - 517
2	11	LYS	LYS	F	F	1 - 496	22 - 517
1	12	LYS	LYS	B	B	1 - 496	22 - 517
2	12	LYS	LYS	G	G	1 - 496	22 - 517
1	13	LYS	LYS	B	B	1 - 496	22 - 517
2	13	LYS	LYS	H	H	1 - 496	22 - 517
1	14	LYS	LYS	C	C	1 - 496	22 - 517
2	14	LYS	LYS	D	D	1 - 496	22 - 517
1	15	LYS	LYS	C	C	1 - 496	22 - 517
2	15	LYS	LYS	E	E	1 - 496	22 - 517
1	16	LYS	LYS	C	C	1 - 496	22 - 517
2	16	LYS	LYS	F	F	1 - 496	22 - 517
1	17	LYS	LYS	C	C	1 - 496	22 - 517
2	17	LYS	LYS	G	G	1 - 496	22 - 517
1	18	LYS	LYS	C	C	1 - 496	22 - 517
2	18	LYS	LYS	H	H	1 - 496	22 - 517
1	19	LYS	LYS	D	D	1 - 496	22 - 517
2	19	LYS	LYS	E	E	1 - 496	22 - 517
1	20	LYS	LYS	D	D	1 - 496	22 - 517
2	20	LYS	LYS	F	F	1 - 496	22 - 517
1	21	LYS	LYS	D	D	1 - 496	22 - 517
2	21	LYS	LYS	G	G	1 - 496	22 - 517
1	22	LYS	LYS	D	D	1 - 496	22 - 517
2	22	LYS	LYS	H	H	1 - 496	22 - 517
1	23	LYS	LYS	E	E	1 - 496	22 - 517
2	23	LYS	LYS	F	F	1 - 496	22 - 517
1	24	LYS	LYS	E	E	1 - 496	22 - 517
2	24	LYS	LYS	G	G	1 - 496	22 - 517
1	25	LYS	LYS	E	E	1 - 496	22 - 517
2	25	LYS	LYS	H	H	1 - 496	22 - 517
1	26	LYS	LYS	F	F	1 - 496	22 - 517
2	26	LYS	LYS	G	G	1 - 496	22 - 517
1	27	LYS	LYS	F	F	1 - 496	22 - 517
2	27	LYS	LYS	H	H	1 - 496	22 - 517
1	28	LYS	LYS	G	G	1 - 496	22 - 517
2	28	LYS	LYS	H	H	1 - 496	22 - 517

NCS ensembles :

#1: Protein	Betaine aldehyde dehydrogenase Mass: 57146.156 Da / Num. of mol.: 8 / Mutation: G234S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus subsp. aureus (bacteria) Strain: COL / Gene: betB, SACOL2628 / Plasmid: p15TV-LIC / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 Magic References: UniProt: Q5HCU0, UniProt: A0A0H2X0S3*PLUS, betaine-aldehyde dehydrogenase
#2: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE / Nicotinamide adenine dinucleotide Mass: 663.425 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Comment: NAD*YM
#3: Chemical	ChemComp-ACT / ACETATE ION / Acetate Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₃O₂
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 702 / 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: 2.28 Å³/Da / Density % sol: 46.01 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 7 mg/mL protein in 10 mM Tris-HCl, pH 8.3, 500 mM sodium chloride, 0.5 mM TCEP, 2 mM NAD+, crystallization: The Classics II Suite (G9): 0.2 M ammonium acetate, 0.1 M Tris, pH 8.5, 25% w/v ...Details: 7 mg/mL protein in 10 mM Tris-HCl, pH 8.3, 500 mM sodium chloride, 0.5 mM TCEP, 2 mM NAD+, crystallization: The Classics II Suite (G9): 0.2 M ammonium acetate, 0.1 M Tris, pH 8.5, 25% w/v PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal

Density Matthews: 2.28 Å³/Da / Density % sol: 46.01 %

Crystal grow

Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: 7 mg/mL protein in 10 mM Tris-HCl, pH 8.3, 500 mM sodium chloride, 0.5 mM TCEP, 2 mM NAD+, crystallization: The Classics II Suite (G9): 0.2 M ammonium acetate, 0.1 M Tris, pH 8.5, 25% w/v ...

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Oct 14, 2013 / Details: beryllium lenses
Radiation	Monochromator: diamond(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97872 Å / Relative weight: 1
Reflection	Resolution: 2.6→30 Å / Num. all: 117959 / Num. obs: 117959 / % possible obs: 93.7 % / Observed criterion σ(I): -3 / Redundancy: 3.9 % / B_iso Wilson estimate: 51.9 Å² / R_merge(I) obs: 0.104 / Net I/σ(I): 12.8
Reflection shell	Resolution: 2.6→2.64 Å / Redundancy: 3.8 % / R_merge(I) obs: 0.607 / Mean I/σ(I) obs: 2.34 / Num. unique all: 6068 / % possible all: 97.1

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Processing

Software

Name	Version	Classification
Blu-Ice	Max	data collection
PHASER		phasing
REFMAC	5.7.0029	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4MPB

4mpb

Resolution: 2.6→29.78 Å / Cor.coef. F_o:F_c: 0.948 / Cor.coef. F_o:F_c free: 0.927 / SU B: 20.623 / SU ML: 0.216 / Isotropic thermal model: ISOTROPIC / Cross valid method: THROUGHOUT / ESU R Free: 0.317 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21925	5916	5 %	RANDOM
R_work	0.18427	-	-	-
obs	0.18605	111581	93.61 %	-
all	-	111581	-	-

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: 42.282 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.83 Å²	0 Å²	-1.07 Å²
2-	-	-2.48 Å²	0 Å²
3-	-	-	5.78 Å²

Refinement step

Cycle: LAST / Resolution: 2.6→29.78 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	30828	0	356	702	31886

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.019	31833
X-RAY DIFFRACTION	r_bond_other_d	0.007	0.02	30178
X-RAY DIFFRACTION	r_angle_refined_deg	1.587	1.97	43133
X-RAY DIFFRACTION	r_angle_other_deg	1.136	3	69673
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	2.531	5	3976
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	30.843	25.429	1457
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	11.426	15	5543
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	10.629	15	144
X-RAY DIFFRACTION	r_chiral_restr	0.097	0.2	4803
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	36163
X-RAY DIFFRACTION	r_gen_planes_other	0.005	0.02	6941

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	31017	0.07
1	2	B	31017	0.07
2	1	A	31299	0.06
2	2	C	31299	0.06
3	1	A	31280	0.06
3	2	D	31280	0.06
4	1	A	30963	0.07
4	2	E	30963	0.07
5	1	A	31281	0.06
5	2	F	31281	0.06
6	1	A	31126	0.06
6	2	G	31126	0.06
7	1	A	31090	0.06
7	2	H	31090	0.06
8	1	B	31185	0.07
8	2	C	31185	0.07
9	1	B	31513	0.06
9	2	D	31513	0.06
10	1	B	31283	0.07
10	2	E	31283	0.07
11	1	B	31384	0.06
11	2	F	31384	0.06
12	1	B	31369	0.06
12	2	G	31369	0.06
13	1	B	31243	0.07
13	2	H	31243	0.07
14	1	C	31259	0.07
14	2	D	31259	0.07
15	1	C	31116	0.07
15	2	E	31116	0.07
16	1	C	31367	0.07
16	2	F	31367	0.07
17	1	C	31189	0.07
17	2	G	31189	0.07
18	1	C	31143	0.07
18	2	H	31143	0.07
19	1	D	31228	0.07
19	2	E	31228	0.07
20	1	D	31464	0.06
20	2	F	31464	0.06
21	1	D	31447	0.06
21	2	G	31447	0.06
22	1	D	31326	0.06
22	2	H	31326	0.06
23	1	E	31196	0.07
23	2	F	31196	0.07
24	1	E	31069	0.07
24	2	G	31069	0.07
25	1	E	31157	0.07
25	2	H	31157	0.07
26	1	F	31191	0.07
26	2	G	31191	0.07
27	1	F	31050	0.06
27	2	H	31050	0.06
28	1	G	31253	0.06
28	2	H	31253	0.06

LS refinement shell

Resolution: 2.6→2.667 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.314	442	-
R_work	0.27	8480	-
obs	-	8480	97.23 %

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	7.5001	5.691	-2.0101	6.7357	4.7327	16.7404	0.1494	0.1027	-0.0266	-0.1413	0.2067	-0.1691	-0.706	0.2977	-0.3561	0.2671	0.0043	-0.0551	0.0339	0.0687	0.2924	144.4554	58.7785	150.4929
2	1.062	-0.2654	0.019	0.8514	0.3618	0.6732	-0.0291	0.0593	0.203	-0.093	0.0111	0.0242	-0.1238	0.0664	0.0179	0.1967	0.0012	0.0625	0.1189	0.0497	0.0885	144.3162	42.3701	139.3445
3	0.649	-0.0088	0.2249	0.1541	0.1469	0.2809	-0.0406	0.0135	0.1192	-0.0067	-0.0392	0.047	0.004	0.0002	0.0797	0.1851	0.0046	0.0606	0.1345	-0.0016	0.0729	138.0778	30.8974	145.7661
4	2.5663	0.9862	-0.3796	2.428	-0.2721	1.2017	-0.053	-0.2733	0.3871	0.0231	0.0443	0.1862	-0.2245	-0.2023	0.0087	0.1681	0.0386	0.0517	0.1693	-0.0653	0.1073	126.8969	44.3984	164.7052
5	0.5593	0.0342	0.1067	0.3884	0.2511	0.4299	0.0611	-0.0761	0.0738	0.0279	-0.0171	-0.0044	0.0519	-0.0304	-0.044	0.1482	0.0074	0.0589	0.1887	0.0032	0.0438	136.3649	21.8648	156.0907
6	29.4138	3.3336	7.3563	1.5232	-0.9407	4.8662	-0.0916	0.101	-0.4144	-0.1311	0.1083	-0.1612	0.0922	0.0776	-0.0168	0.2372	-0.0462	0.0501	0.284	-0.1066	0.0547	145.4042	-5.6501	108.3683
7	0.9622	-1.2754	-0.6817	3.9749	9.2297	30.8612	0.5286	0.6106	0.0858	-0.4548	-0.6441	-0.084	0.5246	0.0239	0.1155	0.5644	0.1105	0.032	0.6344	-0.0297	0.2405	148.6355	55.7489	179.7636
8	1.2869	0.2452	-0.3157	0.4729	0.2931	0.4472	0.0071	0.1009	-0.0635	-0.0295	0.0314	-0.0961	-0.0084	0.0502	-0.0385	0.1535	0.0121	0.048	0.1986	-0.0189	0.0369	139.209	57.483	194.8297
9	0.8957	-0.2052	0.0814	0.312	0.2401	0.2752	0.0627	0.0093	-0.0367	0.062	-0.0002	-0.0343	0.0439	0.0395	-0.0625	0.1754	-0.0091	0.0399	0.1834	-0.0243	0.0307	137.2515	56.9568	206.7103
10	1.1673	0.2316	0.1134	1.1201	-0.7012	1.6384	0.0053	0.043	-0.3506	0.0467	-0.0018	-0.3054	0.0745	0.1533	-0.0035	0.0959	0.0475	-0.0006	0.0788	-0.0565	0.2119	148.9466	27.188	199.5639
11	1.9787	-0.4366	0.6293	0.7395	-0.2584	0.7146	0.0104	-0.1554	-0.1978	0.0599	-0.0474	-0.1873	0.0634	0.0289	0.0369	0.2112	-0.0204	0.0053	0.172	0.011	0.1223	132.4595	31.7097	208.9677
12	0.7432	-0.2023	-0.1706	0.0878	0.0688	0.8226	-0.1658	0.0069	-0.0647	0.0726	-0.066	0.0405	0.2507	-0.237	0.2319	0.2787	-0.0127	0.0458	0.2907	-0.0949	0.09	116.687	65.1472	225.8223
13	19.2171	9.3453	5.963	12.6256	1.7163	2.0262	-0.5409	0.1586	0.5052	-0.8556	0.3448	0.0496	-0.0996	0.0196	0.196	0.3571	-0.0471	0.0038	0.2395	0.0582	0.0962	102.2737	64.5633	168.6072
14	1.5308	-0.2706	0.6884	1.3651	-0.3797	1.0116	0.0548	0.2307	-0.0159	-0.1931	-0.0187	-0.0157	0.0141	0.0027	-0.0361	0.2158	0.0207	0.0187	0.2842	-0.0415	0.0115	102.863	52.4219	182.0636
15	0.8449	-0.1438	0.1387	0.3422	-0.1616	0.1664	0.0613	0.0904	-0.023	-0.0688	0.0064	0.124	0.0458	-0.0481	-0.0677	0.1608	-0.022	0.0091	0.1857	-0.0216	0.0624	96.6103	55.6987	195.0325
16	2.8893	0.2874	-0.679	1.4151	0.0983	2.2638	0.0149	0.3285	0.4794	-0.1892	-0.0706	0.1971	-0.0146	-0.0976	0.0557	0.1309	0.0547	-0.021	0.1487	0.0441	0.1067	84.9814	77.4091	187.9999
17	1.0866	0.4569	0.0047	0.4578	-0.0394	0.0581	-0.0022	-0.116	0.1	-0.0583	-0.0053	0.0879	-0.0013	-0.0594	0.0075	0.1126	0.0015	0.0399	0.199	-0.0442	0.0551	93.054	67.6599	207.6447
18	0.2107	0.161	-0.0231	1.4521	-0.9383	0.8029	0.1483	0.0113	-0.152	0.0663	-0.1401	0.165	-0.0168	0.2005	-0.0082	0.3261	-0.0532	-0.0303	0.3044	0.0172	0.3997	107.3173	27.932	210.3996
19	9.3579	-14.1472	2.8255	29.401	-16.7953	20.4379	1.1726	0.4596	0.9434	-1.4892	-0.2035	-0.6058	-0.1354	-0.5828	-0.9691	0.3474	-0.08	0.0145	0.3638	0.0678	0.372	190.8638	45.1359	140.8306
20	1.6034	0.4078	0.1423	0.5334	0.0864	0.4577	-0.0438	0.1528	0.1408	0.0249	0.0055	-0.0514	-0.0541	0.1348	0.0383	0.1576	-0.0082	0.0614	0.2502	0.0204	0.075	179.9025	31.0273	147.5018
21	0.9948	0.3102	-0.1903	0.2508	-0.1349	0.3844	0.0096	0.0795	-0.013	0.0718	0.0367	-0.0205	0.0169	0.1236	-0.0463	0.1725	0.039	0.0522	0.2669	-0.0079	0.0496	179.2671	20.3811	150.2467
22	0.6133	0.4056	-0.4378	1.034	-0.3038	0.3678	-0.0931	0.0961	-0.1025	-0.1393	0.0298	-0.0089	0.0784	0.1221	0.0633	0.27	0.0244	0.1046	0.674	-0.0494	0.0611	182.348	15.7883	116.9383
23	2.2021	-0.595	0.1377	2.1307	1.1293	1.0673	-0.0556	0.4482	-0.0134	-0.286	0.2452	-0.285	-0.1231	0.4958	-0.1896	0.1867	-0.0466	0.1173	0.6376	-0.0219	0.0978	196.8908	24.7762	122.2444
24	0.5163	-0.0734	0.0267	0.067	0.1902	0.7627	0.0411	0.2041	-0.0822	0.0233	0.0575	-0.0119	0.0909	0.2123	-0.0986	0.1692	0.0659	0.0439	0.3091	-0.0581	0.0497	174.5478	9.2005	132.9735
25	1.2029	-1.9888	2.4103	4.2893	-2.9416	6.1481	0.1139	-0.1421	-0.254	0.2054	0.3695	0.4884	0.2749	-0.1143	-0.4834	0.5332	-0.0772	0.1311	0.5685	0.0599	0.3007	80.3126	35.8652	235.0225
26	0.7435	0.386	-0.1425	0.7591	-0.3028	0.3096	0.0732	-0.0998	-0.1038	0.1333	-0.0161	0.1515	0.0459	-0.1333	-0.057	0.207	-0.0921	0.0875	0.2814	0.0271	0.1176	92.4144	40.2362	223.963
27	0.4911	0.2925	-0.3256	1.4366	-0.1193	0.3238	0.0401	-0.0501	-0.0054	-0.0211	-0.0166	0.3086	0.0335	-0.1423	-0.0235	0.2033	-0.1006	0.068	0.3468	0.041	0.2245	84.7889	40.4492	217.8888
28	2.0054	0.9711	-0.6095	1.3065	-0.6392	1.5798	0.0978	-0.1326	-0.3165	-0.1132	-0.0072	-0.0232	0.1708	-0.0768	-0.0906	0.2417	-0.1122	-0.0491	0.0576	0.03	0.1973	96.4197	11.757	211.8487
29	0.5976	0.5466	-0.1504	0.5261	-0.2409	0.6961	0.0034	0.0844	-0.1565	-0.0451	0.0898	-0.0867	0.2208	0.0654	-0.0931	0.2762	-0.0654	-0.0253	0.1663	-0.0235	0.2619	96.3921	18.3141	205.6821
30	0.4262	0.4955	0.1407	1.4197	-0.3179	1.3827	0.0391	-0.0762	-0.0219	0.1487	-0.15	-0.1891	-0.0618	0.0623	0.1109	0.103	0.0193	0.0368	0.2465	-0.0103	0.1383	103.0549	64.9741	206.2751
31	9.9614	-10.1673	-8.8104	18.0294	18.7154	20.1583	0.4289	-0.4115	-0.91	0.191	-0.0201	0.0092	0.4242	-0.1554	-0.4088	0.3131	-0.0422	-0.0326	0.1361	-0.0218	0.3649	123.0703	-18.2246	130.9796
32	1.1616	0.2692	0.3998	0.4929	0.428	1.2366	0.0223	0.0465	-0.2278	0.018	-0.0558	0.1174	0.2168	-0.0375	0.0335	0.2042	-0.0216	0.0302	0.0506	-0.0389	0.12	131.0953	-4.7624	137.8697
33	0.4062	-0.0646	0.2597	0.3085	0.188	0.5082	0.05	0.0317	-0.0656	-0.0337	-0.042	0.1162	0.0946	-0.0169	-0.008	0.206	-0.0131	0.0288	0.1822	-0.0167	0.0919	131.328	6.3199	137.4555
34	2.1971	0.3663	0.2201	1.3578	-0.9326	0.9807	-0.0463	0.4883	-0.0092	-0.3539	0.0995	0.1536	0.2318	-0.0413	-0.0532	0.3309	-0.0081	-0.0056	0.4224	-0.0989	0.064	132.8914	2.3981	106.5719
35	0.6174	0.0405	0.0448	0.4334	0.087	0.7179	-0.0216	0.2209	0.0481	-0.0717	0.0055	0.0358	0.1393	0.0379	0.0161	0.1691	0.0336	0.0255	0.2101	-0.0021	0.0205	143.2872	14.9083	124.798
36	7.97	-3.6517	6.8903	1.731	-2.0376	27.9132	-0.0629	0.1539	0.3793	0.0163	-0.0868	-0.1754	-0.4382	-0.0354	0.1497	0.2158	-0.0416	0.0399	0.1102	-0.0394	0.1364	141.2798	40.4575	172.0137
37	3.9474	6.1954	-0.7151	11.9568	-4.1885	5.3078	0.5438	-0.1153	-0.1452	0.3461	-0.1832	0.4272	0.2516	-0.0944	-0.3606	0.5572	0.1167	-0.1229	0.1903	-0.0424	0.6447	167.4562	-29.416	149.5894
38	1.3818	-0.4232	0.4077	0.6527	-0.46	1.2557	0.0678	0.1341	-0.4457	0.04	0.0126	0.0171	0.2343	0.0022	-0.0804	0.2607	0.067	-0.0412	0.0438	-0.0567	0.1721	165.9542	-16.004	146.8692
39	0.7254	0.0755	0.1519	0.3794	-0.0512	0.6931	0.0897	-0.0452	-0.237	0.0505	0.0144	-0.042	0.1934	0.0812	-0.1041	0.2279	0.0805	-0.0038	0.1121	0.0095	0.0969	169.0102	-4.622	155.3147
40	1.5081	0.8203	0.6303	0.4809	0.376	0.6969	0.1405	-0.1718	-0.2666	0.1286	-0.015	-0.0828	0.1823	0.1374	-0.1255	0.409	0.0732	-0.05	0.2473	0.1622	0.2101	172.9148	-12.9111	176.5723
41	1.7725	0.2201	0.6771	1.458	0.1526	0.2727	0.0086	-0.0744	-0.0631	0.0626	0.0049	0.0309	0.0445	0.0083	-0.0134	0.2121	0.0536	0.0312	0.1982	0.0355	0.0109	163.6239	7.1111	166.9718
42	1.2723	0.4628	-0.1038	1.2177	-1.04	1.9554	0.073	0.3182	0.0185	0.0367	0.1715	0.2588	-0.03	0.2862	-0.2446	0.1799	0.0373	0.0273	0.3635	-0.0274	0.0797	170.8612	16.5731	126.433
43	5.7901	1.5108	3.7301	6.5938	-0.0824	11.6712	-0.4281	-0.4525	-0.6356	0.6377	0.3057	0.8843	0.0131	-1.0655	0.1224	0.4443	0.0109	0.1045	0.5187	0.0818	0.3376	123.7946	45.4977	256.6705
44	1.0041	-0.1229	0.2422	0.7592	0.3494	0.9433	0.0224	-0.3381	-0.1398	0.2917	-0.051	0.0973	0.1094	-0.096	0.0286	0.3393	-0.091	-0.0001	0.3212	0.0686	0.0355	124.9957	43.9383	240.6466
45	0.7183	0.2835	0.1837	0.2379	-0.0112	0.1807	0.1002	-0.2525	-0.0532	0.1432	-0.0759	-0.0154	0.0301	0.0063	-0.0243	0.2822	-0.0312	0.005	0.2717	-0.0005	0.0067	127.6019	55.7054	231.9346
46	1.7422	2.2814	-0.3129	3.3051	-0.923	1.5266	0.2625	-0.4095	0.0161	0.5089	-0.3377	-0.0651	-0.2484	0.0977	0.0752	0.4314	-0.063	0.0104	0.4721	-0.118	0.0409	131.3271	72.2118	249.0967
47	1.413	0.1595	-0.0283	1.5033	0.2027	0.3212	0.0058	-0.2325	0.0699	0.0802	-0.0381	0.0389	-0.0097	-0.0893	0.0323	0.2212	-0.0298	0.0195	0.2379	-0.0638	0.0184	124.9171	71.2606	226.1903
48	0.9434	-0.1742	-0.8201	1.0485	0.3753	0.8757	0.1099	0.066	-0.096	-0.0823	0.0109	-0.337	-0.0989	-0.1131	-0.1208	0.2761	0.0266	-0.0183	0.2886	-0.0162	0.2806	129.4982	33.4498	203.4548

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	-5 - 6
2	X-RAY DIFFRACTION	2	A	7 - 129
3	X-RAY DIFFRACTION	3	A	130 - 309
4	X-RAY DIFFRACTION	4	A	310 - 371
5	X-RAY DIFFRACTION	5	A	372 - 488
6	X-RAY DIFFRACTION	6	A	489 - 496
7	X-RAY DIFFRACTION	7	B	1 - 6
8	X-RAY DIFFRACTION	8	B	7 - 129
9	X-RAY DIFFRACTION	9	B	130 - 257
10	X-RAY DIFFRACTION	10	B	258 - 404
11	X-RAY DIFFRACTION	11	B	405 - 470
12	X-RAY DIFFRACTION	12	B	471 - 496
13	X-RAY DIFFRACTION	13	C	1 - 5
14	X-RAY DIFFRACTION	14	C	6 - 129
15	X-RAY DIFFRACTION	15	C	130 - 310
16	X-RAY DIFFRACTION	16	C	311 - 380
17	X-RAY DIFFRACTION	17	C	381 - 468
18	X-RAY DIFFRACTION	18	C	469 - 496
19	X-RAY DIFFRACTION	19	D	1 - 5
20	X-RAY DIFFRACTION	20	D	6 - 132
21	X-RAY DIFFRACTION	21	D	133 - 254
22	X-RAY DIFFRACTION	22	D	255 - 310
23	X-RAY DIFFRACTION	23	D	311 - 371
24	X-RAY DIFFRACTION	24	D	372 - 496
25	X-RAY DIFFRACTION	25	E	1 - 19
26	X-RAY DIFFRACTION	26	E	20 - 180
27	X-RAY DIFFRACTION	27	E	181 - 257
28	X-RAY DIFFRACTION	28	E	258 - 341
29	X-RAY DIFFRACTION	29	E	342 - 468
30	X-RAY DIFFRACTION	30	E	469 - 496
31	X-RAY DIFFRACTION	31	F	1 - 9
32	X-RAY DIFFRACTION	32	F	10 - 132
33	X-RAY DIFFRACTION	33	F	133 - 266
34	X-RAY DIFFRACTION	34	F	267 - 381
35	X-RAY DIFFRACTION	35	F	382 - 491
36	X-RAY DIFFRACTION	36	F	492 - 496
37	X-RAY DIFFRACTION	37	G	1 - 12
38	X-RAY DIFFRACTION	38	G	13 - 129
39	X-RAY DIFFRACTION	39	G	130 - 314
40	X-RAY DIFFRACTION	40	G	315 - 395
41	X-RAY DIFFRACTION	41	G	396 - 470
42	X-RAY DIFFRACTION	42	G	471 - 496
43	X-RAY DIFFRACTION	43	H	1 - 9
44	X-RAY DIFFRACTION	44	H	10 - 129
45	X-RAY DIFFRACTION	45	H	130 - 316
46	X-RAY DIFFRACTION	46	H	317 - 373
47	X-RAY DIFFRACTION	47	H	374 - 470
48	X-RAY DIFFRACTION	48	H	471 - 496

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