PDB-5uk3: Crystal structure of cyanase from T. urticae

ID or keywords:

Entry

Database: PDB / ID: 5uk3

Title

Crystal structure of cyanase from T. urticae

Components

Uncharacterized protein

Keywords

LYASE / Tetranychus urticae / cyanase / agricultural pest / two-spotted spidermite / spider mite

Function / homology

Function and homology information

cyanate metabolic process / cyanate hydratase activity / DNA binding
Similarity search - Function

Biological species

Tetranychus urticae (two-spotted spider mite)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.8 Å

Authors

Schlachter, C.R. / Chruszcz, M.

Citation

Journal: J. Agric. Food Chem. / Year: 2017
Title: Structural Characterization of a Eukaryotic Cyanase from Tetranychus urticae.
Authors: Schlachter, C.R. / Klapper, V. / Wybouw, N. / Radford, T. / Van Leeuwen, T. / Grbic, M. / Chruszcz, M.

History

Deposition	Jan 19, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 21, 2017	Provider: repository / Type: Initial release
Revision 1.1	Jun 28, 2017	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	Jul 26, 2017	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title
Revision 1.3	Oct 4, 2023	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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Download

PDBx/mmCIF format	5uk3.cif.gz	555.3 KB	Display	PDBx/mmCIF format
PDB format	pdb5uk3.ent.gz	461.2 KB	Display	PDB format
PDBx/mmJSON format	5uk3.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5uk3_validation.pdf.gz	508.3 KB	Display	wwPDB validaton report
Full document	5uk3_full_validation.pdf.gz	521.6 KB	Display
Data in XML	5uk3_validation.xml.gz	47.7 KB	Display
Data in CIF	5uk3_validation.cif.gz	64 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uk/5uk3 ftp://data.pdbj.org/pub/pdb/validation_reports/uk/5uk3	HTTPS FTP

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Related structure data

Related structure data	2iv1S S: Starting model for refinement
Similar structure data	1zee-2 2dyu-1 2nwb-1 4hov-1 3qnr-1 1gqo-2 Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#144 - Dec 2011 Complex I similarity (1) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (2)

Deposited unit

A: Uncharacterized protein

B: Uncharacterized protein

C: Uncharacterized protein

D: Uncharacterized protein

E: Uncharacterized protein

F: Uncharacterized protein

G: Uncharacterized protein

H: Uncharacterized protein

I: Uncharacterized protein

J: Uncharacterized protein

202 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	71.074, 81.611, 136.466
Angle α, β, γ (deg.)	90.00, 100.37, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Beg auth comp-ID: ASN / Beg label comp-ID: ASN / 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	LYS	LYS	A	A	22 - 155	22 - 155
2	1	LYS	LYS	B	B	22 - 155	22 - 155
1	2	LYS	LYS	A	A	22 - 155	22 - 155
2	2	LYS	LYS	C	C	22 - 155	22 - 155
1	3	LYS	LYS	A	A	22 - 155	22 - 155
2	3	LYS	LYS	D	D	22 - 155	22 - 155
1	4	LYS	LYS	A	A	22 - 155	22 - 155
2	4	LYS	LYS	E	E	22 - 155	22 - 155
1	5	LYS	LYS	A	A	22 - 155	22 - 155
2	5	LYS	LYS	F	F	22 - 155	22 - 155
1	6	LYS	LYS	A	A	22 - 155	22 - 155
2	6	LYS	LYS	G	G	22 - 155	22 - 155
1	7	LYS	LYS	A	A	22 - 155	22 - 155
2	7	LYS	LYS	H	H	22 - 155	22 - 155
1	8	LYS	LYS	A	A	22 - 155	22 - 155
2	8	LYS	LYS	I	I	22 - 155	22 - 155
1	9	LYS	LYS	A	A	22 - 155	22 - 155
2	9	LYS	LYS	J	J	22 - 155	22 - 155
1	10	GLN	GLN	B	B	22 - 157	22 - 157
2	10	GLN	GLN	C	C	22 - 157	22 - 157
1	11	GLN	GLN	B	B	22 - 157	22 - 157
2	11	GLN	GLN	D	D	22 - 157	22 - 157
1	12	LEU	LEU	B	B	22 - 158	22 - 158
2	12	LEU	LEU	E	E	22 - 158	22 - 158
1	13	GLN	GLN	B	B	22 - 157	22 - 157
2	13	GLN	GLN	F	F	22 - 157	22 - 157
1	14	GLN	GLN	B	B	22 - 157	22 - 157
2	14	GLN	GLN	G	G	22 - 157	22 - 157
1	15	GLN	GLN	B	B	22 - 157	22 - 157
2	15	GLN	GLN	H	H	22 - 157	22 - 157
1	16	GLN	GLN	B	B	22 - 157	22 - 157
2	16	GLN	GLN	I	I	22 - 157	22 - 157
1	17	GLN	GLN	B	B	22 - 157	22 - 157
2	17	GLN	GLN	J	J	22 - 157	22 - 157
1	18	ASP	ASP	C	C	22 - 159	22 - 159
2	18	ASP	ASP	D	D	22 - 159	22 - 159
1	19	GLN	GLN	C	C	22 - 157	22 - 157
2	19	GLN	GLN	E	E	22 - 157	22 - 157
1	20	ASP	ASP	C	C	22 - 159	22 - 159
2	20	ASP	ASP	F	F	22 - 159	22 - 159
1	21	ASP	ASP	C	C	22 - 159	22 - 159
2	21	ASP	ASP	G	G	22 - 159	22 - 159
1	22	GLN	GLN	C	C	22 - 157	22 - 157
2	22	GLN	GLN	H	H	22 - 157	22 - 157
1	23	LEU	LEU	C	C	22 - 158	22 - 158
2	23	LEU	LEU	I	I	22 - 158	22 - 158
1	24	ASP	ASP	C	C	22 - 159	22 - 159
2	24	ASP	ASP	J	J	22 - 159	22 - 159
1	25	GLN	GLN	D	D	22 - 157	22 - 157
2	25	GLN	GLN	E	E	22 - 157	22 - 157
1	26	ASP	ASP	D	D	22 - 159	22 - 159
2	26	ASP	ASP	F	F	22 - 159	22 - 159
1	27	ASP	ASP	D	D	22 - 159	22 - 159
2	27	ASP	ASP	G	G	22 - 159	22 - 159
1	28	GLN	GLN	D	D	22 - 157	22 - 157
2	28	GLN	GLN	H	H	22 - 157	22 - 157
1	29	LEU	LEU	D	D	22 - 158	22 - 158
2	29	LEU	LEU	I	I	22 - 158	22 - 158
1	30	ASP	ASP	D	D	22 - 159	22 - 159
2	30	ASP	ASP	J	J	22 - 159	22 - 159
1	31	GLN	GLN	E	E	22 - 157	22 - 157
2	31	GLN	GLN	F	F	22 - 157	22 - 157
1	32	GLN	GLN	E	E	22 - 157	22 - 157
2	32	GLN	GLN	G	G	22 - 157	22 - 157
1	33	GLN	GLN	E	E	22 - 157	22 - 157
2	33	GLN	GLN	H	H	22 - 157	22 - 157
1	34	GLN	GLN	E	E	22 - 157	22 - 157
2	34	GLN	GLN	I	I	22 - 157	22 - 157
1	35	GLN	GLN	E	E	22 - 157	22 - 157
2	35	GLN	GLN	J	J	22 - 157	22 - 157
1	36	ASP	ASP	F	F	22 - 159	22 - 159
2	36	ASP	ASP	G	G	22 - 159	22 - 159
1	37	GLN	GLN	F	F	22 - 157	22 - 157
2	37	GLN	GLN	H	H	22 - 157	22 - 157
1	38	LEU	LEU	F	F	22 - 158	22 - 158
2	38	LEU	LEU	I	I	22 - 158	22 - 158
1	39	ASP	ASP	F	F	22 - 159	22 - 159
2	39	ASP	ASP	J	J	22 - 159	22 - 159
1	40	GLN	GLN	G	G	22 - 157	22 - 157
2	40	GLN	GLN	H	H	22 - 157	22 - 157
1	41	LEU	LEU	G	G	22 - 158	22 - 158
2	41	LEU	LEU	I	I	22 - 158	22 - 158
1	42	ASP	ASP	G	G	22 - 159	22 - 159
2	42	ASP	ASP	J	J	22 - 159	22 - 159
1	43	GLN	GLN	H	H	22 - 157	22 - 157
2	43	GLN	GLN	I	I	22 - 157	22 - 157
1	44	GLN	GLN	H	H	22 - 157	22 - 157
2	44	GLN	GLN	J	J	22 - 157	22 - 157
1	45	LEU	LEU	I	I	22 - 158	22 - 158
2	45	LEU	LEU	J	J	22 - 158	22 - 158

NCS ensembles :

#1: Protein	Uncharacterized protein / cyanase Mass: 20241.080 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Tetranychus urticae (two-spotted spider mite) Plasmid: pMBPcs1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: T1KZQ3
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 20 / 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 grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / Details: 0.1 M Tris pH 7.5, 15% PEG6000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
Detector	Type: RAYONIX MX300-HS / Detector: CCD / Date: Jun 23, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.8→40 Å / Num. obs: 38010 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 4.1 % / R_merge(I) obs: 0.069 / R_pim(I) all: 0.05 / R_rim(I) all: 0.102 / R_sym value: 0.069 / Net I/σ(I): 22.5
Reflection shell	Resolution: 2.8→2.85 Å / Redundancy: 4.2 % / R_merge(I) obs: 0.546 / Mean I/σ(I) obs: 2 / Num. unique obs: 1906 / CC_1/2: 0.8 / R_pim(I) all: 0.35 / R_rim(I) all: 0.721 / R_sym value: 0.546 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0135	refinement
HKL-2000		data scaling
MOLREP		phasing
HKL-3000		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2IV1

2iv1

Resolution: 2.8→40 Å / Cor.coef. F_o:F_c: 0.941 / Cor.coef. F_o:F_c free: 0.929 / SU B: 42.766 / SU ML: 0.36 / Cross valid method: THROUGHOUT / ESU R Free: 0.374 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23997	1886	5 %	RANDOM
R_work	0.2206	-	-	-
obs	0.22159	36100	99.63 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 93.263 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.11 Å²	0 Å²	7.24 Å²
2-	-	-4.51 Å²	0 Å²
3-	-	-	0.71 Å²

Refinement step

Cycle: 1 / Resolution: 2.8→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10776	0	0	20	10796

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.019	10983
X-RAY DIFFRACTION	r_bond_other_d	0	0.02	10558
X-RAY DIFFRACTION	r_angle_refined_deg	1.668	1.954	14845
X-RAY DIFFRACTION	r_angle_other_deg	3.684	3	24151
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.959	5	1372
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.816	24.464	504
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.39	15	1931
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.313	15	60
X-RAY DIFFRACTION	r_chiral_restr	0.093	0.2	1684
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	12568
X-RAY DIFFRACTION	r_gen_planes_other	0.008	0.02	2614
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	3.212	5.887	5512
X-RAY DIFFRACTION	r_mcbond_other	3.212	5.887	5511
X-RAY DIFFRACTION	r_mcangle_it	5.214	8.825	6876
X-RAY DIFFRACTION	r_mcangle_other	5.214	8.825	6877
X-RAY DIFFRACTION	r_scbond_it	3.528	6.177	5471
X-RAY DIFFRACTION	r_scbond_other	3.528	6.177	5469
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	5.887	9.135	7969
X-RAY DIFFRACTION	r_long_range_B_refined	8.655	46.22	12245
X-RAY DIFFRACTION	r_long_range_B_other	8.655	46.21	12241
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	13620	0.12
1	2	B	13620	0.12
2	1	A	13854	0.12
2	2	C	13854	0.12
3	1	A	13932	0.12
3	2	D	13932	0.12
4	1	A	13888	0.11
4	2	E	13888	0.11
5	1	A	13734	0.12
5	2	F	13734	0.12
6	1	A	13790	0.11
6	2	G	13790	0.11
7	1	A	13638	0.12
7	2	H	13638	0.12
8	1	A	13552	0.12
8	2	I	13552	0.12
9	1	A	13600	0.12
9	2	J	13600	0.12
10	1	B	14402	0.1
10	2	C	14402	0.1
11	1	B	14422	0.1
11	2	D	14422	0.1
12	1	B	14346	0.1
12	2	E	14346	0.1
13	1	B	13988	0.11
13	2	F	13988	0.11
14	1	B	13842	0.1
14	2	G	13842	0.1
15	1	B	14158	0.11
15	2	H	14158	0.11
16	1	B	14056	0.11
16	2	I	14056	0.11
17	1	B	14096	0.11
17	2	J	14096	0.11
18	1	C	14618	0.11
18	2	D	14618	0.11
19	1	C	14332	0.12
19	2	E	14332	0.12
20	1	C	14300	0.11
20	2	F	14300	0.11
21	1	C	14066	0.12
21	2	G	14066	0.12
22	1	C	14296	0.1
22	2	H	14296	0.1
23	1	C	14290	0.11
23	2	I	14290	0.11
24	1	C	14346	0.12
24	2	J	14346	0.12
25	1	D	14558	0.11
25	2	E	14558	0.11
26	1	D	14270	0.11
26	2	F	14270	0.11
27	1	D	14182	0.11
27	2	G	14182	0.11
28	1	D	14272	0.11
28	2	H	14272	0.11
29	1	D	14428	0.11
29	2	I	14428	0.11
30	1	D	14518	0.11
30	2	J	14518	0.11
31	1	E	14254	0.11
31	2	F	14254	0.11
32	1	E	14208	0.08
32	2	G	14208	0.08
33	1	E	14152	0.11
33	2	H	14152	0.11
34	1	E	14206	0.11
34	2	I	14206	0.11
35	1	E	14316	0.12
35	2	J	14316	0.12
36	1	F	14100	0.1
36	2	G	14100	0.1
37	1	F	14136	0.12
37	2	H	14136	0.12
38	1	F	13884	0.11
38	2	I	13884	0.11
39	1	F	14112	0.11
39	2	J	14112	0.11
40	1	G	14016	0.12
40	2	H	14016	0.12
41	1	G	14072	0.1
41	2	I	14072	0.1
42	1	G	14164	0.12
42	2	J	14164	0.12
43	1	H	14088	0.11
43	2	I	14088	0.11
44	1	H	14186	0.13
44	2	J	14186	0.13
45	1	I	14242	0.11
45	2	J	14242	0.11

LS refinement shell

Resolution: 2.8→2.872 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.346	145	-
R_work	0.341	2556	-
obs	-	-	97.26 %

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	8.249	-1.9496	3.7879	2.1028	-2.445	3.562	0.2638	-0.7782	-0.1474	0.2615	-0.0043	0.4512	-0.1177	-0.5288	-0.2595	0.3614	-0.0989	0.4124	0.4296	-0.1991	0.5796	27.3843	41.4103	49.216
2	2.2329	-1.4749	0.4139	2.835	0.2694	1.5212	0.1786	-0.2044	0.0545	0.6886	-0.099	0.3548	-0.0687	-0.1296	-0.0796	0.4996	-0.1285	0.1421	0.2217	-0.1094	0.3102	45.9541	37.2002	43.5755
3	1.9968	1.0402	0.986	2.5602	0.26	1.619	0.2638	-0.1461	0.2512	0.2927	-0.2253	0.9906	-0.1578	-0.4608	-0.0385	0.1519	0.0684	0.0324	0.4451	0.0076	0.5802	26.4719	28.1826	18.2204
4	4.1517	2.2697	0.4816	3.6848	0.7459	0.5479	0.2144	0.1058	0.3249	0.0013	-0.0735	0.2974	-0.2252	-0.1447	-0.1409	0.2417	0.0684	-0.0123	0.1589	0.099	0.3361	44.2761	34.7767	12.0085
5	5.3142	0.9444	-1.6567	3.8794	-0.0085	2.4705	0.1768	0.0493	-0.0143	0.2396	-0.1197	0.2746	0.0676	-0.3614	-0.0571	0.1203	-0.0441	-0.1822	0.4335	-0.0817	0.4512	21.8454	-0.5798	16.4187
6	2.3012	1.0087	-0.812	2.8151	-2.0729	2.9916	-0.0293	0.1677	-0.2368	-0.2323	0.0341	0.2609	0.0722	-0.2558	-0.0048	0.1351	0.0031	-0.1674	0.3311	-0.1023	0.2623	45.6712	-0.1349	11.9999
7	6.225	1.4578	-1.1574	2.3714	-1.2517	4.4371	0.3115	-0.1178	-0.0946	0.6246	-0.0688	0.9018	-0.4761	-0.3276	-0.2427	0.183	0.0024	0.2142	0.2712	0.0329	0.5109	29.5575	-13.059	44.7974
8	2.6147	-0.3287	-3.1631	2.0315	1.99	5.1831	-0.0662	-0.3174	-0.188	0.3426	-0.159	0.1244	0.3194	0.297	0.2252	0.213	0.0026	-0.0885	0.2437	-0.0103	0.2681	52.9975	-10.8415	39.8714
9	5.5586	-1.0028	-1.6928	5.4438	1.941	7.1835	0.0329	-0.0145	-0.4523	0.8666	0.0575	1.1892	-0.1089	-0.8065	-0.0903	0.6208	-0.068	0.5542	0.27	-0.005	0.5761	32.998	11.205	65.3608
10	4.4935	-3.4099	-1.9095	5.1709	1.3876	0.9064	0.1677	-0.5455	0.1481	1.0635	-0.0056	-0.0855	0.0282	0.3692	-0.1622	0.7704	-0.1054	-0.1393	0.4158	-0.1199	0.1216	56.2629	13.6326	58.6396
11	6.1091	0.59	0.2372	4.7916	-0.189	5.7379	0.178	0.5084	-0.1615	0.3024	-0.1648	-0.7596	0.1782	0.816	-0.0132	0.041	0.0036	-0.0366	0.3138	-0.1308	0.2664	67.3612	42.7536	29.4319
12	3.2652	0.4059	2.216	2.4396	-0.2378	3.1992	0.2632	-0.1605	0.5118	0.169	-0.289	0.1991	-0.1452	-0.0396	0.0258	0.1121	-0.0326	0.1098	0.1181	-0.1206	0.2188	44.4466	40.2337	36.723
13	5.8907	1.1721	0.6686	5.4511	-0.832	1.3296	0.1123	0.1439	0.3804	1.0191	-0.1179	-0.9871	-0.2858	0.3452	0.0056	0.4988	-0.1278	-0.2648	0.4333	-0.1102	0.3567	69.4169	20.579	54.0701
14	4.2592	-4.124	-1.5821	7.937	0.691	0.8092	0.0486	-0.4735	0.2157	1.1112	0.0134	-0.089	-0.1817	0.2148	-0.062	0.6876	-0.1127	0.0699	0.2734	-0.1289	0.0695	50.879	24.8172	61.8809
15	6.1971	-0.4248	1.1136	5.6474	0.7396	3.1023	0.0579	-0.0713	0.0497	-0.1605	0.0965	-0.7073	-0.0087	0.7003	-0.1544	0.175	-0.003	-0.1601	0.412	-0.0033	0.2829	73.2002	-6.1597	43.6857
16	3.4915	-1.0113	-2.2056	2.8109	0.417	4.2488	0.0683	-0.1893	-0.177	0.6396	0.0915	0.3929	-0.0212	0.0958	-0.1598	0.2845	-0.0633	-0.0188	0.1505	0.0688	0.1656	49.5483	-8.0505	47.4664
17	3.6916	-0.1772	-0.2687	3.1778	0.401	4.1907	0.2596	-0.2844	-0.0291	-0.1845	-0.2446	-0.0082	-0.1038	-0.0624	-0.015	0.1272	-0.0279	-0.1424	0.3508	-0.0532	0.2285	65.4802	-7.0094	12.5613
18	2.5924	1.5172	-2.9037	4.6034	-3.4094	4.0508	0.0411	0.1648	-0.3201	0.1207	-0.1651	0.225	-0.0495	-0.0401	0.124	0.1985	-0.0604	-0.2327	0.3957	-0.0804	0.4174	42.0648	-6.2643	18.3559
19	4.2174	-0.1051	-1.7815	4.5253	-0.6148	3.5722	0.3419	-0.1309	0.1466	0.2559	-0.165	-0.0404	-0.2996	0.1132	-0.1769	0.1515	-0.0077	-0.1481	0.3618	0.0024	0.2703	62.8643	23.942	3.9619
20	2.6835	1.9431	0.5678	3.3754	2.2065	2.2943	0.2115	0.3866	0.184	0.0261	0.0293	0.2813	0.0163	-0.1268	-0.2409	0.1411	0.0924	-0.1436	0.3882	0.0329	0.4252	39.7992	23.8288	11.3776

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	22 - 73
2	X-RAY DIFFRACTION	2	A	74 - 156
3	X-RAY DIFFRACTION	3	B	22 - 112
4	X-RAY DIFFRACTION	4	B	113 - 157
5	X-RAY DIFFRACTION	5	C	22 - 93
6	X-RAY DIFFRACTION	6	C	94 - 159
7	X-RAY DIFFRACTION	7	D	22 - 93
8	X-RAY DIFFRACTION	8	D	94 - 159
9	X-RAY DIFFRACTION	9	E	22 - 92
10	X-RAY DIFFRACTION	10	E	93 - 159
11	X-RAY DIFFRACTION	11	F	22 - 93
12	X-RAY DIFFRACTION	12	F	94 - 159
13	X-RAY DIFFRACTION	13	G	22 - 112
14	X-RAY DIFFRACTION	14	G	113 - 159
15	X-RAY DIFFRACTION	15	H	21 - 93
16	X-RAY DIFFRACTION	16	H	94 - 158
17	X-RAY DIFFRACTION	17	I	22 - 93
18	X-RAY DIFFRACTION	18	I	94 - 159
19	X-RAY DIFFRACTION	19	J	22 - 90
20	X-RAY DIFFRACTION	20	J	91 - 159

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