PDB-3cos: Crystal structure of human class II alcohol dehydrogenase (ADH4) ...

ID or keywords:

Entry

Database: PDB / ID: 3cos

Title

Crystal structure of human class II alcohol dehydrogenase (ADH4) in complex with NAD and Zn

Components

Alcohol dehydrogenase 4

Keywords

OXIDOREDUCTASE / medium chain dehydrogenase / alcohol dehydrogenase / Zinc-dependent / Metal-binding / NAD / Structural Genomics / Structural Genomics Consortium / SGC

Function / homology

Function and homology information

alcohol catabolic process / quinone metabolic process / ethanol metabolic process / all-trans-retinol dehydrogenase (NAD+) / all-trans retinal binding / fatty acid omega-oxidation / S-(hydroxymethyl)glutathione dehydrogenase [NAD(P)+] activity / quinone reductase (NADPH) activity / benzaldehyde dehydrogenase (NAD+) activity / alcohol metabolic process ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

Kavanagh, K.L. / Shafqat, N. / Yue, W. / von Delft, F. / Bishop, S. / Roos, A. / Murray, J. / Edwards, A.M. / Arrowsmith, C.H. / Bountra, C. ...

Citation

Journal: To be Published
Title: Crystal structure of human class II alcohol dehydrogenase (ADH4) in complex with NAD and Zn.
Authors: Kavanagh, K.L. / Shafqat, N. / Yue, W. / von Delft, F. / Bishop, S. / Roos, A. / Murray, J. / Edwards, A.M. / Arrowsmith, C.H. / Bountra, C. / Oppermann, U.

History

Deposition	Mar 29, 2008	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 15, 2008	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Oct 25, 2017	Group: Refinement description / Category: software / Item: _software.name
Revision 1.3	Aug 30, 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_conn / 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_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 / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.end_auth_comp_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	3cos.cif.gz	309.3 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	3cos_validation.pdf.gz	1.6 MB	Display	wwPDB validaton report
Full document	3cos_full_validation.pdf.gz	1.6 MB	Display
Data in XML	3cos_validation.xml.gz	58.9 KB	Display
Data in CIF	3cos_validation.cif.gz	84.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/co/3cos ftp://data.pdbj.org/pub/pdb/validation_reports/co/3cos	HTTPS FTP

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Related structure data

Related structure data	1ee2S S: Starting model for refinement
Similar structure data	1d1t-4 6xt2-2 5kjf-d 1e3i-d 1d1t-3 1u3v-d 2fze-d 7k35-2 1bto-1 1hdz-d 1agn-2 1d1s-4 1bto-2 1e3l-d 4a27-d 1ldy-2 6k3g-1 6adh-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

Related structure data

1ee2S

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#13 - Jan 2001 Alcohol Dehydrogenase similarity (12) #92 - Aug 2007 Anabolic Steroids similarity (1) #4 - Apr 2000 Collagen similarity (1) #32 - Aug 2002 Chaperones similarity (1) #116 - Aug 2009 Sulfotransferases similarity (1)

Deposited unit

A: Alcohol dehydrogenase 4

B: Alcohol dehydrogenase 4

C: Alcohol dehydrogenase 4

D: Alcohol dehydrogenase 4

hetero molecules

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

1

A: Alcohol dehydrogenase 4

B: Alcohol dehydrogenase 4

hetero molecules

defined by author&software
82.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Alcohol dehydrogenase 4

D: Alcohol dehydrogenase 4

hetero molecules

defined by author&software
82.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	67.299, 160.919, 88.739
Angle α, β, γ (deg.)	90.00, 111.64, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Refine code	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	THR	THR	VAL	VAL	2	A	A	3 - 82	4 - 83
2	1	1	THR	THR	VAL	VAL	2	B	B	3 - 82	4 - 83
3	1	1	THR	THR	VAL	VAL	2	C	C	3 - 82	4 - 83
4	1	1	THR	THR	VAL	VAL	2	D	D	3 - 82	4 - 83
5	2	1	ASN	ASN	CYS	CYS	2	A	A	84 - 99	85 - 100
6	2	1	ASN	ASN	CYS	CYS	2	B	B	84 - 99	85 - 100
7	2	1	ASN	ASN	CYS	CYS	2	C	C	84 - 99	85 - 100
8	2	1	ASN	ASN	CYS	CYS	2	D	D	84 - 99	85 - 100
9	3	1	PHE	PHE	MET	MET	2	A	A	104 - 129	105 - 130
10	3	1	PHE	PHE	MET	MET	2	B	B	104 - 129	105 - 130
11	3	1	PHE	PHE	MET	MET	2	C	C	104 - 129	105 - 130
12	3	1	PHE	PHE	MET	MET	2	D	D	104 - 129	105 - 130
13	4	1	THR	THR	LEU	LEU	2	A	A	133 - 172	134 - 173
14	4	1	THR	THR	LEU	LEU	2	B	B	133 - 172	134 - 173
15	4	1	THR	THR	LEU	LEU	2	C	C	133 - 172	134 - 173
16	4	1	THR	THR	LEU	LEU	2	D	D	133 - 172	134 - 173
17	5	1	ARG	ARG	ASN	ASN	2	A	A	174 - 231	175 - 232
18	5	1	ARG	ARG	ASN	ASN	2	B	B	174 - 231	175 - 232
19	5	1	ARG	ARG	ASN	ASN	2	C	C	174 - 231	175 - 232
20	5	1	ARG	ARG	ASN	ASN	2	D	D	174 - 231	175 - 232
21	6	1	LEU	LEU	SER	SER	2	A	A	241 - 304	242 - 305
22	6	1	LEU	LEU	SER	SER	2	B	B	241 - 304	242 - 305
23	6	1	LEU	LEU	SER	SER	2	C	C	241 - 304	242 - 305
24	6	1	LEU	LEU	SER	SER	2	D	D	241 - 304	242 - 305
25	7	1	PRO	PRO	HIS	HIS	2	A	A	311 - 354	312 - 355
26	7	1	PRO	PRO	HIS	HIS	2	B	B	311 - 354	312 - 355
27	7	1	PRO	PRO	HIS	HIS	2	C	C	311 - 354	312 - 355
28	7	1	PRO	PRO	HIS	HIS	2	D	D	311 - 354	312 - 355
29	8	1	ILE	ILE	MET	MET	2	A	A	361 - 368	362 - 369
30	8	1	ILE	ILE	MET	MET	2	B	B	361 - 368	362 - 369
31	8	1	ILE	ILE	MET	MET	2	C	C	361 - 368	362 - 369
32	8	1	ILE	ILE	MET	MET	2	D	D	361 - 368	362 - 369
33	9	1	SER	SER	PHE	PHE	2	A	A	373 - 380	374 - 381
34	9	1	SER	SER	PHE	PHE	2	B	B	373 - 380	374 - 381
35	9	1	SER	SER	PHE	PHE	2	C	C	373 - 380	374 - 381
36	9	1	SER	SER	PHE	PHE	2	D	D	373 - 380	374 - 381
1	1	2	ARG	ARG	LYS	LYS	5	A	A	100 - 103	101 - 104
2	1	2	ARG	ARG	LYS	LYS	5	B	B	100 - 103	101 - 104
3	1	2	ARG	ARG	LYS	LYS	5	C	C	100 - 103	101 - 104
4	1	2	ARG	ARG	LYS	LYS	5	D	D	100 - 103	101 - 104
5	2	2	GLU	GLU	LYS	LYS	5	A	A	130 - 132	131 - 133
6	2	2	GLU	GLU	LYS	LYS	5	B	B	130 - 132	131 - 133
7	2	2	GLU	GLU	LYS	LYS	5	C	C	130 - 132	131 - 133
8	2	2	GLU	GLU	LYS	LYS	5	D	D	130 - 132	131 - 133
9	3	2	SER	SER	ALA	ALA	5	A	A	232 - 240	233 - 241
10	3	2	SER	SER	ALA	ALA	5	B	B	232 - 240	233 - 241
11	3	2	SER	SER	ALA	ALA	5	C	C	232 - 240	233 - 241
12	3	2	SER	SER	ALA	ALA	5	D	D	232 - 240	233 - 241
13	4	2	LYS	LYS	PHE	PHE	5	A	A	305 - 310	306 - 311
14	4	2	LYS	LYS	PHE	PHE	5	B	B	305 - 310	306 - 311
15	4	2	LYS	LYS	PHE	PHE	5	C	C	305 - 310	306 - 311
16	4	2	LYS	LYS	PHE	PHE	5	D	D	305 - 310	306 - 311
17	5	2	THR	THR	LYS	LYS	5	A	A	355 - 360	356 - 361
18	5	2	THR	THR	LYS	LYS	5	B	B	355 - 360	356 - 361
19	5	2	THR	THR	LYS	LYS	5	C	C	355 - 360	356 - 361
20	5	2	THR	THR	LYS	LYS	5	D	D	355 - 360	356 - 361
21	6	2	ASN	ASN	LYS	LYS	5	A	A	369 - 372	370 - 373
22	6	2	ASN	ASN	LYS	LYS	5	B	B	369 - 372	370 - 373
23	6	2	ASN	ASN	LYS	LYS	5	C	C	369 - 372	370 - 373
24	6	2	ASN	ASN	LYS	LYS	5	D	D	369 - 372	370 - 373

NCS ensembles :

ID
1
2

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Protein , 1 types, 4 molecules ABCD

#1: Protein	Alcohol dehydrogenase 4 / Alcohol dehydrogenase class II pi chain Mass: 40355.730 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: ADH4 / Plasmid: pNIC28-Bsa4 (pET derivative) / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: P08319, alcohol dehydrogenase

#1: Protein

Alcohol dehydrogenase 4 / Alcohol dehydrogenase class II pi chain

Mass: 40355.730 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Gene: ADH4 / Plasmid: pNIC28-Bsa4 (pET derivative) / Species (production host): Escherichia coli / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: P08319, alcohol dehydrogenase

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Non-polymers , 5 types, 754 molecules

#2: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Zn
#3: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE Mass: 663.425 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Comment: NAD*YM
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Chemical	ChemComp-ACY / ACETIC ACID Mass: 60.052 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₄O₂
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 730 / 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: 2.77 Å³/Da / Density % sol: 55.55 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 25% PEG 3350, 0.2 M Ammonium acetate, 0.1 M Bis-tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 0.9919 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Mar 9, 2008
Radiation	Monochromator: Si III / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9919 Å / Relative weight: 1
Reflection	Resolution: 2.1→50 Å / Num. all: 97589 / Num. obs: 97589 / % possible obs: 96 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2.9 % / B_iso Wilson estimate: 23 Å² / R_merge(I) obs: 0.089 / Net I/σ(I): 7.2
Reflection shell	Resolution: 2.1→2.21 Å / Redundancy: 2.2 % / R_merge(I) obs: 0.42 / Mean I/σ(I) obs: 2 / Num. unique all: 13182 / % possible all: 89

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0019	refinement
MAR345	CCD	data collection
MOSFLM		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 1EE2

1ee2

Resolution: 2.1→49.39 Å / Cor.coef. F_o:F_c: 0.956 / Cor.coef. F_o:F_c free: 0.942 / SU B: 7.691 / SU ML: 0.113 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.183 / ESU R Free: 0.157 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20626	1674	1.7 %	RANDOM
R_work	0.16893	-	-	-
all	0.16958	95873	-	-
obs	0.16958	95873	95.65 %	-

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: 19.963 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.08 Å²	0 Å²	0.15 Å²
2-	-	0.72 Å²	0 Å²
3-	-	-	-0.69 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→49.39 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11167	0	232	730	12129

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.022	11613
X-RAY DIFFRACTION	r_bond_other_d	0.004	0.02	7749
X-RAY DIFFRACTION	r_angle_refined_deg	1.21	1.996	15745
X-RAY DIFFRACTION	r_angle_other_deg	0.905	3.001	19009
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.668	5	1518
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.764	24.907	377
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.099	15	1935
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	8.141	15	32
X-RAY DIFFRACTION	r_chiral_restr	0.068	0.2	1864
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	12768
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2140
X-RAY DIFFRACTION	r_nbd_refined	0.179	0.2	1996
X-RAY DIFFRACTION	r_nbd_other	0.18	0.2	7795
X-RAY DIFFRACTION	r_nbtor_refined	0.166	0.2	5574
X-RAY DIFFRACTION	r_nbtor_other	0.081	0.2	5766
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.13	0.2	611
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined	0.015	0.2	1
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.118	0.2	11
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.14	0.2	21
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.229	0.2	9
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	1.463	3	8143
X-RAY DIFFRACTION	r_mcbond_other	0.242	3	3122
X-RAY DIFFRACTION	r_mcangle_it	2	5	12084
X-RAY DIFFRACTION	r_scbond_it	3.788	7	4479
X-RAY DIFFRACTION	r_scangle_it	4.842	11	3659
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	2010	tight positional	0.03	0.05
1	2	B	2010	tight positional	0.03	0.05
1	3	C	2010	tight positional	0.03	0.05
1	4	D	2010	tight positional	0.03	0.05
1	1	A	2139	medium positional	0.16	0.5
1	2	B	2139	medium positional	0.2	0.5
1	3	C	2139	medium positional	0.16	0.5
1	4	D	2139	medium positional	0.17	0.5
2	1	A	189	medium positional	0.13	0.5
2	2	B	189	medium positional	0.15	0.5
2	3	C	189	medium positional	0.19	0.5
2	4	D	189	medium positional	0.21	0.5
2	1	A	256	loose positional	0.59	5
2	2	B	256	loose positional	0.58	5
2	3	C	256	loose positional	0.65	5
2	4	D	256	loose positional	0.54	5
1	1	A	2010	tight thermal	0.09	0.5
1	2	B	2010	tight thermal	0.09	0.5
1	3	C	2010	tight thermal	0.1	0.5
1	4	D	2010	tight thermal	0.09	0.5
1	1	A	2139	medium thermal	0.63	2
1	2	B	2139	medium thermal	0.62	2
1	3	C	2139	medium thermal	0.65	2
1	4	D	2139	medium thermal	0.63	2
2	1	A	189	medium thermal	0.59	2
2	2	B	189	medium thermal	0.56	2
2	3	C	189	medium thermal	0.6	2
2	4	D	189	medium thermal	0.63	2
2	1	A	256	loose thermal	1.91	10
2	2	B	256	loose thermal	1.68	10
2	3	C	256	loose thermal	1.73	10
2	4	D	256	loose thermal	1.69	10

LS refinement shell

Resolution: 2.1→2.154 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.312	115	-
R_work	0.238	6487	-
obs	-	-	88.01 %

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	0.9668	-0.0379	-0.2593	1.083	0.1898	1.9458	-0.0074	0.1193	0.0909	-0.0654	0.0084	0.017	-0.2989	-0.1734	-0.001	-0.0505	0.0401	-0.0055	0.0041	0.0002	-0.1002	-6.6137	86.7906	47.0542
2	0.7688	0.218	-0.2328	0.7677	-0.2991	1.3544	-0.0058	0.1126	-0.0221	-0.0572	-0.0282	-0.0472	0.0088	-0.0825	0.034	-0.0789	0.0129	-0.0062	-0.0026	-0.0299	-0.1047	-2.9	76.9827	50.3101
3	0.7174	-0.2265	0.4634	1.292	-0.8038	1.229	-0.0403	-0.0558	-0.0688	0.1535	0.0273	0.0599	0.0185	-0.2576	0.0131	-0.0499	-0.0233	0.0203	-0.0047	-0.0326	-0.078	-11.6113	66.7448	73.2061
4	1.4531	-0.7337	-0.8697	3.5925	-0.153	2.042	-0.0229	0.1669	0.0061	0.0123	0.126	0.0723	-0.012	-0.4369	-0.1032	-0.1191	0.0103	-0.0364	0.0888	-0.0313	-0.0858	-19.1067	77.07	54.0302
5	1.3895	0.4876	0.0553	2.1628	-0.0129	1.4798	0.0513	-0.159	-0.1527	0.4048	-0.1137	-0.2815	0.1764	0.0157	0.0624	0.1178	-0.0538	-0.0668	-0.0385	0.0489	0.0209	12.386	47.0053	101.2316
6	1.4218	0.3933	0.2421	0.9213	-0.0844	1.3788	0.0426	-0.1041	-0.1441	0.2105	-0.1175	-0.0143	0.083	-0.0723	0.0748	0.0619	-0.065	-0.0372	-0.0915	0.0107	0.0402	5.1494	47.1311	94.5207
7	0.9884	-0.3619	0.3217	0.7664	-0.4444	1.7986	-0.0199	0.0738	-0.0619	-0.0291	-0.079	-0.2524	0.0393	0.1813	0.0989	-0.0435	-0.0001	0.0055	-0.0781	0.0065	0.0179	18.7118	61.0349	73.5525
8	0.5883	-0.098	0.2399	1.0685	-0.7773	1.468	-0.0061	-0.0281	-0.1606	0.0626	-0.1114	-0.2627	0.1036	0.112	0.1175	-0.0004	-0.0009	-0.0143	-0.0891	0.0048	0.0685	18.0692	52.1921	83.855
9	1.1464	-0.0507	-0.1732	2.4677	-0.113	1.5484	0.0413	0.1154	0.0534	-0.4869	-0.0842	-0.2851	-0.1439	0.005	0.0429	0.0075	0.0302	0.0625	-0.071	0.0057	-0.0298	20.3305	104.0938	61.5233
10	0.8583	-0.2389	-0.1829	1.3422	-0.3824	1.5418	0.0684	0.0858	0.0844	-0.1453	-0.0556	-0.1042	-0.2479	-0.0032	-0.0128	-0.0389	0.0174	0.0124	-0.1005	-0.0032	-0.0262	15.7336	106.4463	69.9957
11	1.5268	-0.0123	-0.6496	1.4051	-0.4828	1.4686	-0.0008	-0.1276	-0.0656	0.0998	-0.0947	-0.2376	-0.0104	0.1451	0.0955	-0.147	-0.0069	-0.0466	-0.0671	0.0129	-0.0273	22.9252	87.9158	91.6557
12	0.7317	0.2346	-0.5905	1.317	-0.6804	1.3244	0.0306	-0.1102	0.0299	-0.067	-0.1037	-0.2595	-0.0832	0.1291	0.073	-0.1333	-0.0269	-0.0144	-0.0616	-0.0111	-0.0203	23.04	96.5535	79.2823
13	1.0789	0.3821	0.1233	2.228	1.0019	2.4976	-0.0402	-0.1483	-0.2535	0.3656	-0.024	-0.0101	0.5385	-0.0962	0.0642	0.0227	0.0082	0.0322	0.005	0.0241	-0.0533	-9.5143	71.7643	115.9725
14	1.1901	0.2751	-0.1797	0.8725	0.1394	1.2276	-0.0032	-0.1675	-0.1619	0.1555	-0.0307	-0.1188	0.2314	0.0895	0.0339	-0.032	0.0351	-0.0237	-0.0036	-0.0073	-0.076	-3.28	79.5206	112.7395
15	0.9415	0.4308	-0.7911	0.8081	-0.37	1.9308	0.0165	0.1312	0.1002	-0.0707	0.0182	0.0339	-0.1112	-0.3152	-0.0347	-0.1364	0.0418	-0.029	-0.0086	-0.0182	-0.0931	-10.4447	92.6935	88.895
16	0.8496	0.218	-0.9233	0.3769	-0.6202	2.2441	-0.1325	-0.0202	-0.048	0.0152	0.052	-0.0455	0.084	-0.2093	0.0805	-0.1074	0.0269	0.0027	-0.0469	-0.0592	-0.092	-12.2509	86.3799	103.8941

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	A	A	2 - 91	3 - 92
2	X-RAY DIFFRACTION	2	A	A	92 - 194	93 - 195
3	X-RAY DIFFRACTION	3	A	A	195 - 330	196 - 331
4	X-RAY DIFFRACTION	4	A	A	331 - 380	332 - 381
5	X-RAY DIFFRACTION	5	B	B	2 - 90	3 - 91
6	X-RAY DIFFRACTION	6	B	B	91 - 172	92 - 173
7	X-RAY DIFFRACTION	7	B	B	173 - 309	174 - 310
8	X-RAY DIFFRACTION	8	B	B	310 - 380	311 - 381
9	X-RAY DIFFRACTION	9	C	C	2 - 88	3 - 89
10	X-RAY DIFFRACTION	10	C	C	89 - 185	90 - 186
11	X-RAY DIFFRACTION	11	C	C	186 - 297	187 - 298
12	X-RAY DIFFRACTION	12	C	C	298 - 380	299 - 381
13	X-RAY DIFFRACTION	13	D	D	1 - 91	2 - 92
14	X-RAY DIFFRACTION	14	D	D	92 - 192	93 - 193
15	X-RAY DIFFRACTION	15	D	D	193 - 309	194 - 310
16	X-RAY DIFFRACTION	16	D	D	310 - 380	311 - 381

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