PDB-4aay: Crystal Structure of the arsenite oxidase protein complex from Rh...

ID or keywords:

Entry

Database: PDB / ID: 4aay

Title

Crystal Structure of the arsenite oxidase protein complex from Rhizobium species strain NT-26

Components

AROA
AROB

Keywords

OXIDOREDUCTASE / RIESKE / IRON SULFUR / MOLYBDOPTERIN

Function / homology

Function and homology information

arsenate reductase (azurin) / oxidoreductase complex / molybdopterin cofactor binding / cellular respiration / 3 iron, 4 sulfur cluster binding / 2 iron, 2 sulfur cluster binding / oxidoreductase activity / metal ion binding
Similarity search - Function

Biological species

ARSENITE-OXIDISING BACTERIUM NT-26 (unknown)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Oke, M. / Santini, J.M. / Naismith, J.H.

Citation

Journal: Plos One / Year: 2013
Title: The Respiratory Arsenite Oxidase: Structure and the Role of Residues Surrounding the Rieske Cluster.
Authors: Warelow, T.P. / Oke, M. / Schoepp-Cothenet, B. / Dahl, J.U. / Bruselat, N. / Sivalingam, G.N. / Leimkuhler, S. / Thalassinos, K. / Kappler, U. / Naismith, J.H. / Santini, J.M.

History

Deposition	Dec 5, 2011	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Dec 12, 2012	Provider: repository / Type: Initial release
Revision 1.1	Sep 25, 2013	Group: Database references
Revision 1.2	Nov 20, 2013	Group: Derived calculations / Refinement description
Revision 1.3	Mar 12, 2014	Group: Source and taxonomy
Revision 1.4	Dec 20, 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 / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim / 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 / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _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_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_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 "AI" IN EACH CHAIN ON SHEET RECORDS BELOW ...

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4aay.cif.gz	1.4 MB	Display	PDBx/mmCIF format
PDB format	pdb4aay.ent.gz	1.2 MB	Display	PDB format
PDBx/mmJSON format	4aay.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	4aay_validation.pdf.gz	2.6 MB	Display	wwPDB validaton report
Full document	4aay_full_validation.pdf.gz	2.7 MB	Display
Data in XML	4aay_validation.xml.gz	127.1 KB	Display
Data in CIF	4aay_validation.cif.gz	172.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/aa/4aay ftp://data.pdbj.org/pub/pdb/validation_reports/aa/4aay	HTTPS FTP

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Related structure data

Related structure data	1g8jS S: Starting model for refinement
Similar structure data	5nqd-1 5nqd-2 5y58-1 1g8k-6 1g8k-5 5y58-3 4ru4-2 5y58-2 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

1g8jS

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	#144 - Dec 2011 Complex I similarity (6) #137 - May 2011 Cytochrome bc1 similarity (5) #111 - Mar 2009 Hydrogenase similarity (5) #36 - Dec 2002 Cytochrome c similarity (5) #80 - Aug 2006 AAA+ Proteases similarity (1) #220 - Apr 2018 Dehalogenases similarity (2) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (2) #117 - Sep 2009 Xanthine Oxidoreductase similarity (1) #167 - Nov 2013 SNARE Proteins similarity (1) #82 - Oct 2006 Cytochrome p450 similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (2)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#144 - Dec 2011
Complex I
similarity (6)
#137 - May 2011
Cytochrome bc1
similarity (5)
#111 - Mar 2009
Hydrogenase
similarity (5)
#36 - Dec 2002
Cytochrome c
similarity (5)
#80 - Aug 2006
AAA+ Proteases
similarity (1)
#220 - Apr 2018
Dehalogenases
similarity (2)
#89 - May 2007
Aconitase and Iron Regulatory Protein 1
similarity (1)
#154 - Oct 2012
Citric Acid Cycle
similarity (2)
#117 - Sep 2009
Xanthine Oxidoreductase
similarity (1)
#167 - Nov 2013
SNARE Proteins
similarity (1)
#82 - Oct 2006
Cytochrome p450
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (2)

Deposited unit

A: AROA

B: AROB

C: AROA

D: AROB

E: AROA

F: AROB

G: AROA

H: AROB

hetero molecules

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

1

C: AROA

D: AROB

E: AROA

F: AROB

hetero molecules

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

2

A: AROA

B: AROB

hetero molecules

G: AROA

H: AROB

hetero molecules

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

3

G: AROA

H: AROB

hetero molecules

A: AROA

B: AROB

hetero molecules

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

Unit cell

Length a, b, c (Å)	149.130, 232.960, 141.870
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	18
Space group name H-M	P2₁2₁2

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Beg auth comp-ID: ALA / Beg label comp-ID: ALA / 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	SER	SER	A	A	2 - 844	2 - 844
2	1	SER	SER	C	C	2 - 844	2 - 844
1	2	SER	SER	A	A	2 - 844	2 - 844
2	2	SER	SER	E	E	2 - 844	2 - 844
1	3	SER	SER	A	A	2 - 844	2 - 844
2	3	SER	SER	G	G	2 - 844	2 - 844
1	4	LEU	LEU	B	B	44 - 175	44 - 175
2	4	LEU	LEU	D	D	44 - 175	44 - 175
1	5	LEU	LEU	B	B	44 - 175	44 - 175
2	5	LEU	LEU	F	F	44 - 175	44 - 175
1	6	LEU	LEU	B	B	44 - 175	44 - 175
2	6	LEU	LEU	H	H	44 - 175	44 - 175
1	7	SER	SER	C	C	2 - 844	2 - 844
2	7	SER	SER	E	E	2 - 844	2 - 844
1	8	SER	SER	C	C	2 - 844	2 - 844
2	8	SER	SER	G	G	2 - 844	2 - 844
1	9	LEU	LEU	D	D	44 - 175	44 - 175
2	9	LEU	LEU	F	F	44 - 175	44 - 175
1	10	LEU	LEU	D	D	44 - 175	44 - 175
2	10	LEU	LEU	H	H	44 - 175	44 - 175
1	11	SER	SER	E	E	2 - 844	2 - 844
2	11	SER	SER	G	G	2 - 844	2 - 844
1	12	LEU	LEU	F	F	44 - 175	44 - 175
2	12	LEU	LEU	H	H	44 - 175	44 - 175

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12

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Protein , 2 types, 8 molecules ACEGBDFH

#1: Protein	AROA / ARSENITE OXIDASE SUBUNIT A Mass: 93381.633 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ARSENITE-OXIDISING BACTERIUM NT-26 (unknown) Plasmid: PPROEX / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q6VAL8
#2: Protein	AROB / ARSENITE OXIDASE SUBUNIT B Mass: 18369.531 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ARSENITE-OXIDISING BACTERIUM NT-26 (unknown) Plasmid: PPROEX / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q6VAL9

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Non-polymers , 6 types, 39 molecules

#3: Chemical	ChemComp-MGD / 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE / MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE Mass: 740.557 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₀H₂₆N₁₀O₁₃P₂S₂
#4: Chemical	ChemComp-O / OXYGEN ATOM Mass: 15.999 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: O
#5: Chemical	ChemComp-4MO / MOLYBDENUM(IV) ION Mass: 95.940 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mo
#6: Chemical	ChemComp-F3S / FE3-S4 CLUSTER Mass: 295.795 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe₃S₄
#7: Chemical	ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER Mass: 175.820 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe₂S₂
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 15 / 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: 2.34 Å³/Da / Density % sol: 47.01 % / Description: NONE
Crystal grow	pH: 7.5 Details: 0.1 M HEPES SODIUM PH 7.5, 2% PEG 400, 2.0 M AMMONIUM SULPHATE, 10% GLYCEROL

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Data collection

Diffraction	Mean temperature: 70 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.9763
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 11, 2011 / Details: TOROIDAL MIRROR
Radiation	Monochromator: SI(III) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9763 Å / Relative weight: 1
Reflection	Resolution: 2.7→50 Å / Num. obs: 135790 / % possible obs: 99.9 % / Observed criterion σ(I): 0 / Redundancy: 7.2 % / R_merge(I) obs: 0.1 / Net I/σ(I): 18
Reflection shell	Resolution: 2.7→2.77 Å / Redundancy: 7.2 % / R_merge(I) obs: 0.37 / Mean I/σ(I) obs: 6.2 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.6.0119	refinement
xia2		data reduction
xia2		data scaling
PHASER	FOR MR	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1G8J

1g8j

Resolution: 2.7→141.87 Å / Cor.coef. F_o:F_c: 0.921 / Cor.coef. F_o:F_c free: 0.906 / SU B: 19.286 / SU ML: 0.193 / Cross valid method: THROUGHOUT / ESU R: 1.156 / ESU R Free: 0.283 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21128	6818	5 %	RANDOM
R_work	0.19343	-	-	-
obs	0.19433	128907	99.88 %	-

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: 49.985 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.9 Å²	0 Å²	0 Å²
2-	-	0.29 Å²	0 Å²
3-	-	-	0.6 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→141.87 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	30160	0	428	15	30603

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	31367
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	20945
X-RAY DIFFRACTION	r_angle_refined_deg	1.393	1.968	42563
X-RAY DIFFRACTION	r_angle_other_deg	2.643	3.001	50786
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.217	5	3894
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.408	24.39	1533
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.16	15	4934
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.757	15	208
X-RAY DIFFRACTION	r_chiral_restr	0.074	0.2	4477
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	35671
X-RAY DIFFRACTION	r_gen_planes_other	0.015	0.02	6501
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
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
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 / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	32837	0.04
1	2	C	32837	0.04
2	1	A	32823	0.04
2	2	E	32823	0.04
3	1	A	32820	0.04
3	2	G	32820	0.04
4	1	B	4493	0.08
4	2	D	4493	0.08
5	1	B	4534	0.07
5	2	F	4534	0.07
6	1	B	4516	0.07
6	2	H	4516	0.07
7	1	C	32871	0.04
7	2	E	32871	0.04
8	1	C	32976	0.04
8	2	G	32976	0.04
9	1	D	4509	0.08
9	2	F	4509	0.08
10	1	D	4495	0.08
10	2	H	4495	0.08
11	1	E	32863	0.04
11	2	G	32863	0.04
12	1	F	4532	0.05
12	2	H	4532	0.05

LS refinement shell

Resolution: 2.7→2.77 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.277	480	-
R_work	0.263	8982	-
obs	-	-	99.99 %

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	0.5009	0.2213	0.1549	0.8695	-0.4457	1.9456	-0.1616	0.1471	-0.0393	-0.2393	0.0773	0.0679	0.0912	0.0312	0.0842	0.6525	-0.0808	0.0232	0.5539	-0.0531	0.5422	3.422	-48.455	35.199
2	0.6163	0.0816	-0.039	0.3096	-0.0517	0.2674	-0.038	-0.0128	-0.0559	-0.0666	0.001	0.0458	0.0363	0.0052	0.037	0.5326	-0.0095	0.0075	0.5043	-0.0018	0.5749	-3.669	-46.941	64.164
3	0.4656	0.5877	0.1435	0.7831	0.1848	0.047	-0.6138	0.7026	0.1502	-0.332	0.7713	0.1922	-0.1031	0.2338	-0.1575	1.5739	-0.2627	-0.2332	1.2164	0.1211	0.2726	-1.645	-29.623	17.098
4	1.7678	-0.8157	-1.4619	1.4826	-0.3193	2.9885	-0.1906	0.4124	0.0774	-0.2709	0.0358	0.1536	-0.1171	-0.3071	0.1549	0.6823	-0.1087	-0.2089	0.6413	0.094	0.4963	-13.653	-26.037	28.053
5	4.0769	0.2755	0.4618	1.889	-1.4804	1.2808	0.0451	-0.0354	0.2469	-0.2817	0.002	0.1563	0.1728	0.0116	-0.0471	0.7095	-0.019	-0.2093	0.5728	-0.0298	0.5264	-14.194	-30.519	40.075
6	0.4421	0.4264	0.1323	1.4023	0.7286	0.4113	-0.2253	0.2214	0.1208	-0.3266	0.1404	0.2664	-0.0916	-0.0071	0.0849	0.7169	-0.1124	-0.1173	0.6495	0.0722	0.5829	-6.699	-25.124	25.475
7	2.0876	0.5576	-0.1762	5.4209	0.2621	0.0364	-0.2935	-0.0427	0.1628	-0.5316	0.3011	-0.0364	0.0025	-0.0232	-0.0076	0.7101	-0.1937	-0.0828	0.649	-0.0663	0.5422	-3.122	-36.686	25.488
8	0.9061	0.4357	0.6685	0.8388	0.2435	1.528	-0.0315	0.2316	-0.0618	-0.0738	0.0002	0.0018	0.0005	0.1305	0.0314	0.4963	0.0715	0.0431	0.6743	0.0409	0.5405	-27.341	-107.634	19.424
9	0.3695	-0.0907	0.0844	0.3728	-0.011	0.3461	0.0127	0.0002	-0.0519	0.0023	0.0141	-0.0258	0.0554	0.0791	-0.0268	0.4986	0.0411	-0.0031	0.5987	0.0299	0.5572	-26.605	-113.928	48.488
10	73.025	6.07	-5.6604	7.5189	1.1167	0.8323	-0.3761	3.2921	3.8932	-0.0385	0.3312	1.8122	0.3622	-0.1205	0.045	3.3524	0.8102	0.0494	2.0362	0.4618	0.8109	-46.698	-118.913	2.038
11	6.4296	3.9565	-2.4299	3.5622	-2.7514	2.3842	-0.0647	0.2537	-0.6388	-0.75	-0.0783	-0.2687	0.6681	0.1297	0.143	0.8234	0.066	-0.0944	0.6211	-0.2145	0.5497	-46.328	-130.408	8.949
12	0.8315	0.2846	1.3926	1.6308	0.3632	2.9659	0.033	-0.0699	-0.0698	-0.2152	0.0107	0.0642	0.1633	-0.0369	-0.0437	0.5743	0.0678	-0.0108	0.5911	-0.0519	0.5692	-44.668	-126.06	19.976
13	25.1021	7.7072	25.1757	18.6368	12.4575	26.6402	5.0996	-2.296	3.1287	-2.8155	-6.8099	-2.6923	4.1284	-3.9454	1.7103	2.8188	0.9289	1.4633	2.5095	0.916	1.5432	-52.022	-121.678	5.641
14	5.4369	-8.0558	2.3357	25.5133	9.3246	13.0513	0.3454	0.4997	0.1558	0.0615	-0.6893	0.0167	0.5922	0.1654	0.344	0.4047	0.0752	0.1001	0.8423	-0.0163	0.3914	-34.646	-116.786	9.758
15	1.4319	-0.3217	-0.72	0.841	0.1408	1.2108	-0.0623	0.197	-0.0602	-0.0881	-0.0297	-0.0331	-0.0338	-0.0169	0.092	0.5772	0.0566	-0.0175	0.6487	0.035	0.4798	-53.41	-95.391	10.371
16	0.3514	-0.0493	0.1104	0.4153	-0.1053	0.3977	-0.0176	0.0449	0.0506	-0.0476	-0.0202	0.0144	-0.0874	-0.0947	0.0377	0.5476	0.0515	-0.0222	0.6052	0.0317	0.5334	-66.106	-78.333	31.283
17	6.9672	9.5193	-2.7788	14.8011	-2.0166	3.1542	0.0938	0.2868	-0.4826	-0.3409	-0.1651	-0.9601	-0.2148	-0.3315	0.0713	0.655	0.1683	0.1549	1.1072	0.2211	0.384	-26.3	-87.583	0.675
18	5.5595	1.6071	2.0303	4.0912	0.4194	0.7706	-0.1295	0.3922	0.3419	-0.8148	0.0699	0.0261	-0.0913	0.0611	0.0596	0.8383	-0.0082	0.1361	0.7511	0.2601	0.4647	-30.859	-77.116	1.069
19	7.4334	0.5193	-0.7664	2.5401	2.2095	2.1294	-0.0359	-0.0122	-0.1004	-0.348	0.2167	-0.1892	-0.3211	0.2357	-0.1808	0.6287	0.0376	0.0533	0.6213	0.1391	0.4514	-33.499	-75.581	9.864
20	1.0581	-1.0314	-0.9784	1.4613	0.3819	1.6302	0.1148	-0.0546	0.0843	-0.1677	-0.0747	-0.0939	-0.1015	0.2051	-0.0401	0.6483	-0.0317	0.0341	0.6814	0.0876	0.4804	-36.431	-78.157	11.168
21	7.2488	4.2584	-2.3011	2.6486	-1.3795	0.7512	0.1849	0.2649	-0.1868	0.0721	-0.1929	-0.2344	-0.0761	0.0134	0.008	0.6054	0.0113	-0.0226	0.8744	0.1495	0.4409	-37.091	-89.433	3.86
22	0.9493	-1.0451	0.0589	1.6625	0.6283	1.039	-0.2322	-0.0491	0.006	0.3615	0.133	-0.0133	-0.0328	-0.045	0.0992	0.6917	0.1209	-0.0169	0.6063	0.0415	0.4657	-54.233	-91.326	115.882
23	0.4516	-0.132	0.1437	0.3874	-0.0725	0.3566	-0.0743	-0.0317	0.0164	0.1282	0.0163	-0.0516	0.0722	0.0842	0.058	0.579	0.0616	-0.0319	0.5763	0.0378	0.5277	-35.932	-101.767	94.735
24	0.129	1.5441	-1.3347	19.8596	-16.9759	14.539	-0.333	0.0526	0.2051	-1.161	2.0875	1.7266	1.1099	-1.6935	-1.7545	1.0797	0.8921	-0.7461	2.0525	-0.8055	0.72	-52.57	-64.495	124.701
25	4.2405	-0.517	-2.8705	2.1775	-0.5905	3.3806	-0.6575	-0.383	0.574	0.2023	0.4747	-0.5266	-0.0324	-0.1212	0.1827	0.7922	0.0747	-0.3533	0.5474	-0.2209	0.5552	-39.978	-62.857	118.405
26	3.1222	-1.518	-0.4763	3.2011	0.1999	1.2057	-0.4336	-0.3963	0.0993	0.196	0.2736	-0.2629	-0.0778	0.0324	0.16	0.6739	0.091	-0.1826	0.6366	-0.0365	0.4819	-37.766	-75.54	114.15
27	0.0027	0.0425	0.2809	1.9902	13.0351	85.5078	-0.1641	-0.0095	0.0494	0.2986	0.3878	0.0062	1.733	3.418	-0.2237	0.9519	0.4482	-0.6796	0.3731	-0.5831	1.6234	-48.531	-56.358	122.124
28	4.5629	5.9433	3.9891	7.7463	5.1946	3.488	-0.0582	0.2904	-0.349	0.0033	0.3788	-0.4438	-0.0538	0.2387	-0.3206	0.9342	0.253	-0.2232	0.6746	-0.0329	0.3493	-50.696	-77.474	121.541

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	5 - 123
2	X-RAY DIFFRACTION	2	A	124 - 842
3	X-RAY DIFFRACTION	3	B	45 - 53
4	X-RAY DIFFRACTION	4	B	54 - 113
5	X-RAY DIFFRACTION	5	B	114 - 139
6	X-RAY DIFFRACTION	6	B	140 - 160
7	X-RAY DIFFRACTION	7	B	161 - 175
8	X-RAY DIFFRACTION	8	C	5 - 124
9	X-RAY DIFFRACTION	9	C	125 - 842
10	X-RAY DIFFRACTION	10	D	45 - 56
11	X-RAY DIFFRACTION	11	D	57 - 80
12	X-RAY DIFFRACTION	12	D	81 - 152
13	X-RAY DIFFRACTION	13	D	153 - 165
14	X-RAY DIFFRACTION	14	D	166 - 175
15	X-RAY DIFFRACTION	15	E	5 - 123
16	X-RAY DIFFRACTION	16	E	124 - 842
17	X-RAY DIFFRACTION	17	F	45 - 58
18	X-RAY DIFFRACTION	18	F	59 - 80
19	X-RAY DIFFRACTION	19	F	81 - 116
20	X-RAY DIFFRACTION	20	F	117 - 158
21	X-RAY DIFFRACTION	21	F	159 - 175
22	X-RAY DIFFRACTION	22	G	5 - 123
23	X-RAY DIFFRACTION	23	G	124 - 842
24	X-RAY DIFFRACTION	24	H	45 - 56
25	X-RAY DIFFRACTION	25	H	57 - 101
26	X-RAY DIFFRACTION	26	H	102 - 152
27	X-RAY DIFFRACTION	27	H	153 - 162
28	X-RAY DIFFRACTION	28	H	163 - 175

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