PDB-2clp: Crystal structure of human aflatoxin B1 aldehyde reductase member 3

ID or keywords:

Entry

Database: PDB / ID: 2clp

Title

Crystal structure of human aflatoxin B1 aldehyde reductase member 3

Components

AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

Keywords

OXIDOREDUCTASE / ALDO-KETO REDUCTASE FAMILY 7 / NAD / NADP / TIM BARREL / SSA REDUCTASE

Function / homology

Function and homology information

aldehyde metabolic process / Aflatoxin activation and detoxification / : / Oxidoreductases / electron transfer activity / Golgi apparatus / extracellular exosome / identical protein binding / cytosol / cytoplasm
Similarity search - Function

Biological species

HOMO SAPIENS (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3 Å

Authors

Debreczeni, J.E. / Marsden, B.D. / Johansson, C. / Kavanagh, K. / Guo, K. / Smee, C. / Gileadi, O. / Turnbull, A. / Papagrigoriou, E. / von Delft, F. ...

Citation

Journal: To be Published
Title: Crystal Structure of Human Aflatoxin B1 Aldehyde Reductase Member 3
Authors: Debreczeni, J.E. / Johansson, C. / Kavanagh, K. / Turnbull, A. / Papagrigoriou, E. / von Delft, F. / Edwards, A. / Arrowsmith, C. / Weigelt, J. / Sundstrom, M. / Oppermann, U.

History

Deposition	Apr 28, 2006	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 12, 2006	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Dec 4, 2013	Group: Database references / Derived calculations ...Database references / Derived calculations / Other / Source and taxonomy
Revision 1.3	Jan 24, 2018	Group: Database references / Category: citation_author / Item: _citation_author.name
Revision 1.4	May 8, 2019	Group: Data collection / Experimental preparation / Category: exptl_crystal_grow / Item: _exptl_crystal_grow.method
Revision 1.5	Dec 13, 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_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.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_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Remark 700

SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS IN EACH CHAIN ON SHEET RECORDS BELOW IS ...

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2clp.cif.gz	662 KB	Display	PDBx/mmCIF format
PDB format	pdb2clp.ent.gz	541.9 KB	Display	PDB format
PDBx/mmJSON format	2clp.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/cl/2clp ftp://data.pdbj.org/pub/pdb/validation_reports/cl/2clp	HTTPS FTP

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Related structure data

Related structure data	2bp1S S: Starting model for refinement
Similar structure data	3qce-d 3cbw-d 6d4d-d 2vpo-d 3qcf-d 5xgx-d 2jxr-2 4h1g-d 3qcb-d 1gve-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) 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

2bp1S

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	#82 - Oct 2006 Cytochrome p450 similarity (1) #92 - Aug 2007 Anabolic Steroids similarity (3) #34 - Oct 2002 Dihydrofolate Reductase similarity (1) #57 - Sep 2004 Catalase similarity (1)

Deposited unit

A: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

B: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

C: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

D: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

E: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

F: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

G: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

H: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

I: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

J: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

K: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

hetero molecules

438 kDa, 11 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

B: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

hetero molecules

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

2

C: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

D: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

hetero molecules

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

3

E: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

F: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

hetero molecules

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

4

G: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

H: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

hetero molecules

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

5

I: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

J: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

hetero molecules

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

6

K: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

hetero molecules

K: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3

hetero molecules

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

Unit cell

Length a, b, c (Å)	126.963, 126.963, 490.497
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	154
Space group name H-M	P3₂21

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	1	1	1	A	38 - 95
2	1	1	1	B	38 - 95
3	1	1	1	C	38 - 95
4	1	1	1	D	38 - 95
5	1	1	1	E	38 - 95
6	1	1	1	F	38 - 95
7	1	1	1	G	38 - 95
8	1	1	1	H	38 - 95
9	1	1	1	I	38 - 95
10	1	1	1	J	38 - 95
11	1	1	1	K	38 - 95
1	2	1	1	A	103 - 360
2	2	1	1	B	103 - 360
3	2	1	1	C	103 - 360
4	2	1	1	D	103 - 360
5	2	1	1	E	103 - 360
6	2	1	1	F	103 - 360
7	2	1	1	G	103 - 360
8	2	1	1	H	103 - 360
9	2	1	1	I	103 - 360
10	2	1	1	J	103 - 360
11	2	1	1	K	103 - 360
1	1	2	1	A	96 - 102
2	1	2	1	B	96 - 102
3	1	2	1	C	96 - 102
4	1	2	1	D	96 - 102
5	1	2	1	E	96 - 102
6	1	2	1	F	96 - 102
7	1	2	1	G	96 - 102
8	1	2	1	H	96 - 102
9	1	2	1	I	96 - 102
10	1	2	1	J	96 - 102

NCS ensembles :

ID
1
2

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.92114, 0.38811, 0.02958), (0.3858, 0.92045, -0.06274), (-0.05158, -0.04638, -0.99759)	-0.46333, 0.1532, 0.21906
2	given	(0.38716, 0.91966, -0.06586), (-0.91324, 0.39233, 0.10987), (0.12688, 0.01761, 0.99176)	-101.53127, -47.82928, -14.27185
3	given	(0.02067, 0.99977, -0.00527), (0.99045, -0.02119, -0.13625), (-0.13633, -0.0024, -0.99066)	-117.69337, 32.67796, 85.38853
4	given	(-0.95205, 0.30376, -0.03637), (-0.30535, -0.95085, 0.05152), (-0.01893, 0.06016, 0.99801)	-0.2554, 0.45812, -0.09426
5	given	(0.99291, -0.11395, 0.03393), (-0.11551, -0.99213, 0.04835), (0.02815, -0.05192, -0.99825)	3.23648, 57.26335, 65.88905
6	given	(0.73909, -0.67254, -0.03792), (0.67258, 0.7399, -0.01351), (0.03714, -0.01552, 0.99919)	17.82523, -37.76281, 12.7297
7	given	(0.73909, -0.67254, -0.03792), (0.67258, 0.7399, -0.01351), (0.03714, -0.01552, 0.99919)	17.82523, -37.76281, 12.7297
8	given	(-0.4811, 0.86624, -0.13476), (-0.87622, -0.48005, 0.04234), (-0.02801, 0.13845, 0.98997)	-56.70195, -45.35274, -37.19968
9	given	(0.78637, 0.61347, 0.07265), (0.6166, -0.78665, -0.03155), (0.03779, 0.0696, -0.99686)	-23.92447, 11.14372, 73.95727
10	given	(-0.25024, -0.9664, 0.0588), (0.96816, -0.24937, 0.0219), (-0.0065, 0.06241, 0.99803)	-67.96445, 34.4998, 25.89974

#1: Protein	AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3 / AFB1-AR 2 Mass: 39052.223 Da / Num. of mol.: 11 Source method: isolated from a genetically manipulated source Source: (gene. exp.) HOMO SAPIENS (human) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): R3 / References: UniProt: O95154
#2: Chemical	ChemComp-NDP / NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE Mass: 745.421 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₂₁H₃₀N₇O₁₇P₃
#3: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Ca
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 12 / Source method: isolated from a natural source / Formula: H₂O
Sequence details	DISCREPANCIES FOUND IN THE SEQUENCE ARE DUE TO KNOWN DIFFERENCES BETWEEN VARIANTS. THE SEQUENCE ...DISCREPANCIES FOUND IN THE SEQUENCE ARE DUE TO KNOWN DIFFERENCES BETWEEN VARIANTS. THE SEQUENCE USED FOR DESIGNING OUR CONSTRUCT CORRESPONDS TO THE SEQUENCE FOUND IN: GI\|19343680 OR BC025709. IN UNIPROT THIS VARIANT IS REFERRED BY THE FTID=VAR_017417

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3 Å³/Da / Density % sol: 58.2 %
Crystal grow	Method: vapor diffusion, sitting drop Details: 600 NL SITTING DROPS 0.05 M CACL2, 10% ETHYLENE-GLYCOL, 0.1 M TRIS PH 8, 20% PEG6000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1.008
Detector	Type: MARRESEARCH / Detector: CCD / Date: Aug 5, 2005 / Details: MIRRORS
Radiation	Monochromator: MIRRORS / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.008 Å / Relative weight: 1
Reflection	Resolution: 3→59.09 Å / Num. obs: 92971 / % possible obs: 99.7 % / Observed criterion σ(I): 2 / Redundancy: 4.98 % / R_merge(I) obs: 0.09 / Net I/σ(I): 11.16
Reflection shell	Resolution: 3→3.1 Å / Redundancy: 4.84 % / R_merge(I) obs: 0.5 / Mean I/σ(I) obs: 2.22 / % possible all: 97.6

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0019	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2BP1

2bp1

Resolution: 3→164.4 Å / Cor.coef. F_o:F_c: 0.905 / Cor.coef. F_o:F_c free: 0.892 / SU B: 53.159 / SU ML: 0.423 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R Free: 0.431 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.253	4628	5 %	RANDOM
R_work	0.239	-	-	-
obs	0.24	88149	99.8 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 46.3 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.78 Å²	0.89 Å²	0 Å²
2-	-	1.78 Å²	0 Å²
3-	-	-	-2.67 Å²

Refinement step

Cycle: LAST / Resolution: 3→164.4 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	26897	0	532	12	27441

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.021	28206
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	18212
X-RAY DIFFRACTION	r_angle_refined_deg	1.158	1.966	38517
X-RAY DIFFRACTION	r_angle_other_deg	1.15	3	44209
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.526	5	3541
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.41	23.206	1176
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.506	15	4007
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.045	15	141
X-RAY DIFFRACTION	r_chiral_restr	0.056	0.2	4188
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	31827
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	5954
X-RAY DIFFRACTION	r_nbd_refined	0.213	0.2	6250
X-RAY DIFFRACTION	r_nbd_other	0.183	0.2	18304
X-RAY DIFFRACTION	r_nbtor_refined	0.186	0.2	13708
X-RAY DIFFRACTION	r_nbtor_other	0.085	0.2	13849
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.144	0.2	375
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	0.245	0.2	37
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.276	0.2	101
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.12	0.2	1
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	0.327	1.5	18239
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.547	2	27891
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	0.808	3	11818
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	1.347	4.5	10626
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	3917	tight positional	0.03	0.05
1	2	B	3917	tight positional	0.02	0.05
1	3	C	3917	tight positional	0.02	0.05
1	4	D	3917	tight positional	0.02	0.05
1	5	E	3917	tight positional	0.02	0.05
1	6	F	3917	tight positional	0.05	0.05
1	7	G	3917	tight positional	0.02	0.05
1	8	H	3917	tight positional	0.04	0.05
1	9	I	3917	tight positional	0.02	0.05
1	10	J	3917	tight positional	0.02	0.05
1	11	K	3917	tight positional	0.03	0.05
2	1	A	55	tight positional	0.02	0.05
2	2	B	55	tight positional	0.02	0.05
2	3	C	55	tight positional	0.02	0.05
2	4	D	55	tight positional	0.02	0.05
2	5	E	55	tight positional	0.02	0.05
2	6	F	55	tight positional	0.02	0.05
2	7	G	55	tight positional	0.02	0.05
2	8	H	55	tight positional	0.02	0.05
2	9	I	55	tight positional	0.02	0.05
2	10	J	55	tight positional	0.02	0.05
1	1	A	3917	tight thermal	2.17	99
1	2	B	3917	tight thermal	1.92	99
1	3	C	3917	tight thermal	2.44	99
1	4	D	3917	tight thermal	2.41	99
1	5	E	3917	tight thermal	2.24	99
1	6	F	3917	tight thermal	2.29	99
1	7	G	3917	tight thermal	2.38	99
1	8	H	3917	tight thermal	2.24	99
1	9	I	3917	tight thermal	2.09	99
1	10	J	3917	tight thermal	2.06	99
1	11	K	3917	tight thermal	2.32	99
2	1	A	55	tight thermal	2.89	99
2	2	B	55	tight thermal	1.97	99
2	3	C	55	tight thermal	1.15	99
2	4	D	55	tight thermal	0.56	99
2	5	E	55	tight thermal	3.84	99
2	6	F	55	tight thermal	2.83	99
2	7	G	55	tight thermal	1.35	99
2	8	H	55	tight thermal	3.28	99
2	9	I	55	tight thermal	1.09	99
2	10	J	55	tight thermal	0.73	99

LS refinement shell

Resolution: 3→3.08 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.403	320
R_work	0.393	6337

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	2.4098	0.4961	0.1586	2.7948	0.5625	5.7681	-0.4065	0.1865	-0.1912	0.0698	0.0278	-0.169	0.8424	0.982	0.3787	-0.2567	0.1895	0.1623	-0.4228	0.0927	-0.3698	-10.9763	25.3426	57.9276
2	2.0748	0.0012	0.4678	3.7949	-0.9005	4.978	-0.0962	-0.0921	0.0636	0.3535	-0.2393	0.4314	0.2123	-1.5582	0.3355	-0.3814	-0.123	0.2221	0.0083	-0.2253	-0.2916	-46.8953	32.3069	49.087
3	3.8062	0.2778	0.8931	1.6831	-0.301	5.1092	0.097	0.3532	-0.3435	-0.0251	0.0233	-0.1291	1.1409	0.2367	-0.1204	-0.4119	0.1334	-0.0794	-0.0461	-0.1822	-0.3702	-86.2911	-21.4996	42.2693
4	3.3309	0.2876	-0.5919	1.5325	-0.7727	4.7581	-0.0809	-0.2971	0.2452	0.1673	0.0695	-0.053	-1.2201	-0.0739	0.0115	-0.3812	0.0896	-0.0281	-0.045	-0.1668	-0.3721	-93.1117	13.2717	29.3346
5	2.3881	0.0495	-0.2424	4.444	-0.4884	3.4351	-0.0586	0.066	0.0504	-0.5354	-0.1486	0.3818	0.1415	-0.9975	0.2072	-0.3907	-0.0248	-0.0225	-0.0687	-0.1955	-0.3183	-45.4043	32.7112	13.2515
6	2.3141	-0.7183	-0.5747	3.3447	0.5501	4.3015	0.028	-0.1176	0.1551	-0.0422	-0.1437	-0.2177	-0.1285	0.6038	0.1156	-0.3662	0.1113	0.0692	-0.4264	0.0218	-0.3656	-8.5745	36.2333	6.4823
7	2.9842	-0.8769	-0.8871	3.0094	0.6342	5.2664	-0.2813	0.3706	0.0329	-0.1149	0.0287	0.0377	-0.3184	0.7216	0.2527	-0.1887	-0.4771	-0.0958	-0.3158	0.1664	-0.3628	-9.5358	-27.285	69.8438
8	3.2072	-1.0355	-0.1033	3.7204	-0.1621	3.2741	-0.3547	0.5095	-0.3805	0.0046	-0.0989	0.5837	0.5848	-1.0865	0.4537	-0.0884	-0.6163	0.0662	0.1804	-0.2266	-0.0003	-40.166	-46.1268	59.7311
9	3.5523	-1.4197	-0.5523	3.2026	0.0168	3.3633	-0.033	0.8239	-0.5677	-0.3885	-0.2997	0.4804	0.6658	-0.9898	0.3326	0.3432	-0.7189	-0.0865	0.7028	-0.4931	0.0545	-37.2228	-45.3988	24.008
10	3.773	-1.058	-0.8324	2.9327	-0.3721	2.5464	0.3083	-0.1669	0.5256	-0.2603	-0.1533	-0.2527	-0.2397	0.1379	-0.155	0.3891	-0.5135	0.1211	0.3949	-0.3197	0.1169	-12.8006	-17.3796	17.5214
11	3.7524	0.1636	-0.6106	2.0018	0.5162	5.2574	0.212	-0.0568	0.2335	-0.2391	0.0705	-0.2236	-1.0059	0.3437	-0.2825	-0.3746	-0.0518	0.1817	-0.3654	0.0104	-0.4279	-86.2956	18.9123	85.3833

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	38 - 360
2	X-RAY DIFFRACTION	2	B	38 - 360
3	X-RAY DIFFRACTION	3	C	38 - 360
4	X-RAY DIFFRACTION	4	D	38 - 360
5	X-RAY DIFFRACTION	5	E	38 - 360
6	X-RAY DIFFRACTION	6	F	38 - 360
7	X-RAY DIFFRACTION	7	G	38 - 360
8	X-RAY DIFFRACTION	8	H	38 - 360
9	X-RAY DIFFRACTION	9	I	38 - 360
10	X-RAY DIFFRACTION	10	J	38 - 360
11	X-RAY DIFFRACTION	11	K	38 - 360

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