PDB-5n5v: Structure of p-boronophenylalanyl tRNA synthetase - apo form

ID or keywords:

Entry

Database: PDB / ID: 5n5v

Title

Structure of p-boronophenylalanyl tRNA synthetase - apo form

Components

Tyrosine--tRNA ligase

Keywords

LIGASE / aminoacylation / non-natural amino acid / synthetic biology

Function / homology

Function and homology information

tyrosyl-tRNA aminoacylation / tyrosine-tRNA ligase / tyrosine-tRNA ligase activity / ATP binding / cytoplasm
Similarity search - Function

Biological species

Methanocaldococcus jannaschii (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.3 Å

Authors

Schiefner, A. / Skerra, A.

Citation

Journal: Biochemistry / Year: 2018
Title: Structural Basis for the Specific Cotranslational Incorporation of p-Boronophenylalanine into Biosynthetic Proteins.
Authors: Schiefner, A. / Nastle, L. / Landgraf, M. / Reichert, A.J. / Skerra, A.

History

Deposition	Feb 14, 2017	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Feb 14, 2018	Provider: repository / Type: Initial release
Revision 1.1	May 2, 2018	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.name
Revision 1.2	May 16, 2018	Group: Data collection / 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	Jan 17, 2024	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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PDBx/mmCIF format	5n5v.cif.gz	953.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5n5v_validation.pdf.gz	492.5 KB	Display	wwPDB validaton report
Full document	5n5v_full_validation.pdf.gz	508.8 KB	Display
Data in XML	5n5v_validation.xml.gz	80 KB	Display
Data in CIF	5n5v_validation.cif.gz	109.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/n5/5n5v ftp://data.pdbj.org/pub/pdb/validation_reports/n5/5n5v	HTTPS FTP

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Related structure data

Related structure data	5n5uSC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2ag6-2 7ckg-1 7ckh-1 4hpw-1 2pxh-2 5n5u-1 4hjr-d 6wrk-1 4nd6-1 2zp1-1 4hjx-d 4qbt-1 1zh0-2 6wrn-1 4nd7-1 4q93-1 1zh6-2 4nda-1 1q11-1 3d6u-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) 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

5n5uSC

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (2)

Deposited unit

A: Tyrosine--tRNA ligase

B: Tyrosine--tRNA ligase

C: Tyrosine--tRNA ligase

D: Tyrosine--tRNA ligase

E: Tyrosine--tRNA ligase

F: Tyrosine--tRNA ligase

G: Tyrosine--tRNA ligase

H: Tyrosine--tRNA ligase

hetero molecules

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

1

A: Tyrosine--tRNA ligase

B: Tyrosine--tRNA ligase

hetero molecules

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

2

C: Tyrosine--tRNA ligase

D: Tyrosine--tRNA ligase

hetero molecules

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

3

E: Tyrosine--tRNA ligase

F: Tyrosine--tRNA ligase

hetero molecules

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

4

G: Tyrosine--tRNA ligase

H: Tyrosine--tRNA ligase

hetero molecules

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

Unit cell

Length a, b, c (Å)	53.001, 94.008, 286.566
Angle α, β, γ (deg.)	90.000, 90.020, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Beg auth comp-ID: MET / Beg label comp-ID: MET / 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	LEU	LEU	A	A	1 - 306	1 - 306
2	1	LEU	LEU	B	B	1 - 306	1 - 306
1	2	ARG	ARG	A	A	1 - 305	1 - 305
2	2	ARG	ARG	C	C	1 - 305	1 - 305
1	3	HIS	HIS	A	A	1 - 309	1 - 309
2	3	HIS	HIS	D	D	1 - 309	1 - 309
1	4	HIS	HIS	A	A	1 - 309	1 - 309
2	4	HIS	HIS	E	E	1 - 309	1 - 309
1	5	HIS	HIS	A	A	1 - 309	1 - 309
2	5	HIS	HIS	F	F	1 - 309	1 - 309
1	6	HIS	HIS	A	A	1 - 309	1 - 309
2	6	HIS	HIS	G	G	1 - 309	1 - 309
1	7	LEU	LEU	A	A	1 - 306	1 - 306
2	7	LEU	LEU	H	H	1 - 306	1 - 306
1	8	ARG	ARG	B	B	1 - 305	1 - 305
2	8	ARG	ARG	C	C	1 - 305	1 - 305
1	9	LEU	LEU	B	B	1 - 306	1 - 306
2	9	LEU	LEU	D	D	1 - 306	1 - 306
1	10	LEU	LEU	B	B	1 - 306	1 - 306
2	10	LEU	LEU	E	E	1 - 306	1 - 306
1	11	LEU	LEU	B	B	1 - 306	1 - 306
2	11	LEU	LEU	F	F	1 - 306	1 - 306
1	12	LEU	LEU	B	B	1 - 306	1 - 306
2	12	LEU	LEU	G	G	1 - 306	1 - 306
1	13	SER	SER	B	B	1 - 307	1 - 307
2	13	SER	SER	H	H	1 - 307	1 - 307
1	14	ARG	ARG	C	C	1 - 305	1 - 305
2	14	ARG	ARG	D	D	1 - 305	1 - 305
1	15	ARG	ARG	C	C	1 - 305	1 - 305
2	15	ARG	ARG	E	E	1 - 305	1 - 305
1	16	ARG	ARG	C	C	1 - 305	1 - 305
2	16	ARG	ARG	F	F	1 - 305	1 - 305
1	17	ARG	ARG	C	C	1 - 305	1 - 305
2	17	ARG	ARG	G	G	1 - 305	1 - 305
1	18	ARG	ARG	C	C	1 - 305	1 - 305
2	18	ARG	ARG	H	H	1 - 305	1 - 305
1	19	HIS	HIS	D	D	1 - 309	1 - 309
2	19	HIS	HIS	E	E	1 - 309	1 - 309
1	20	HIS	HIS	D	D	1 - 309	1 - 309
2	20	HIS	HIS	F	F	1 - 309	1 - 309
1	21	HIS	HIS	D	D	1 - 309	1 - 309
2	21	HIS	HIS	G	G	1 - 309	1 - 309
1	22	LEU	LEU	D	D	1 - 306	1 - 306
2	22	LEU	LEU	H	H	1 - 306	1 - 306
1	23	HIS	HIS	E	E	1 - 309	1 - 309
2	23	HIS	HIS	F	F	1 - 309	1 - 309
1	24	HIS	HIS	E	E	1 - 309	1 - 309
2	24	HIS	HIS	G	G	1 - 309	1 - 309
1	25	LEU	LEU	E	E	1 - 306	1 - 306
2	25	LEU	LEU	H	H	1 - 306	1 - 306
1	26	HIS	HIS	F	F	1 - 309	1 - 309
2	26	HIS	HIS	G	G	1 - 309	1 - 309
1	27	LEU	LEU	F	F	1 - 306	1 - 306
2	27	LEU	LEU	H	H	1 - 306	1 - 306
1	28	LEU	LEU	G	G	1 - 306	1 - 306
2	28	LEU	LEU	H	H	1 - 306	1 - 306

NCS ensembles :

#1: Protein	Tyrosine--tRNA ligase / Tyrosyl-tRNA synthetase / TyrRS Mass: 35976.734 Da / Num. of mol.: 8 / Mutation: M6L, Y32S, L65A, H70M, D158S, L162E Source method: isolated from a genetically manipulated source Source: (gene. exp.) Methanocaldococcus jannaschii (strain ATCC 43067 / DSM 2661 / JAL-1 / JCM 10045 / NBRC 100440) (archaea) Gene: tyrS, MJ0389 / Plasmid: pASK75-BpaRS-His / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 / References: UniProt: Q57834, tyrosine-tRNA ligase
#2: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Cl
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 197 / 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: 2.48 Å³/Da / Density % sol: 50.41 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5 / Details: 16 % (w/v) PEG 4000, 0.2 M MgCl2, 0.1 M Tris/HCl

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

BESSY

/ Beamline: 14.3 / Wavelength: 0.8943 Å

Detector

Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jun 29, 2016

Radiation

Monochromator: Si111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.8943 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.505
1	1	h,-k,-l	2	0.495

Reflection

Resolution: 2.3→34.91 Å / Num. obs: 124992 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 6.808 % / B_iso Wilson estimate: 34.372 Å² / CC_1/2: 0.99 / R_merge(I) obs: 0.196 / R_rim(I) all: 0.213 / Χ²: 0.937 / Net I/σ(I): 8.99 / Num. measured all: 850976 / Scaling rejects: 15

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
2.3-2.4	6.865	0.935	2.03	14885	0.602	1.012	100
2.4-2.5	6.872	0.799	2.35	12577	0.691	0.865	100
2.5-2.6	6.882	0.659	2.92	10759	0.737	0.714	100
2.6-2.8	6.859	0.502	3.82	17222	0.845	0.544	100
2.8-3	6.897	0.352	5.49	12887	0.903	0.382	100
3-3.5	6.851	0.204	9.34	20889	0.969	0.221	100
3.5-4	6.725	0.112	16.41	11722	0.989	0.122	100
4-6	6.697	0.084	20.03	16868	0.994	0.092	100
6-8	6.692	0.08	19.82	4125	0.996	0.087	100
8-10	6.364	0.052	27.69	1482	0.998	0.057	99.8
10-34.91	5.961	0.047	30.55	1576	0.998	0.051	97

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
REFMAC	5.8.0155	refinement
PDB_EXTRACT	3.22	data extraction
XDS		data reduction
PHASER	2.6.1	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5n5u

5n5u

Resolution: 2.3→34.91 Å / Cor.coef. F_o:F_c: 0.915 / Cor.coef. F_o:F_c free: 0.887 / SU B: 9.545 / SU ML: 0.122 / SU R Cruickshank DPI: 0.075 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.075 / ESU R Free: 0.05
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2441	6047	4.8 %	RANDOM
R_work	0.2123	-	-	-
obs	0.2138	118944	99.9 %	-

Solvent computation

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

Displacement parameters

B_iso max: 100.09 Å² / B_iso mean: 33.229 Å² / B_iso min: 2.51 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-28.78 Å²	-0 Å²	-0.69 Å²
2-	-	-2.36 Å²	0 Å²
3-	-	-	31.14 Å²

Refinement step

Cycle: final / Resolution: 2.3→34.91 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19733	0	5	197	19935
B_iso mean	-	-	28.19	16.99	-
Num. residues	-	-	-	-	2465

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.014	0.019	20050
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	20141
X-RAY DIFFRACTION	r_angle_refined_deg	1.705	1.994	26894
X-RAY DIFFRACTION	r_angle_other_deg	0.983	3	46607
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.071	5	2457
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.211	24.748	893
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.12	15	4052
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.781	15	120
X-RAY DIFFRACTION	r_chiral_restr	0.092	0.2	2985
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	21997
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	4133

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	19306	0.07
1	2	B	19306	0.07
2	1	A	19356	0.05
2	2	C	19356	0.05
3	1	A	19530	0.06
3	2	D	19530	0.06
4	1	A	19610	0.05
4	2	E	19610	0.05
5	1	A	19542	0.05
5	2	F	19542	0.05
6	1	A	19672	0.05
6	2	G	19672	0.05
7	1	A	19432	0.05
7	2	H	19432	0.05
8	1	B	19330	0.05
8	2	C	19330	0.05
9	1	B	19604	0.05
9	2	D	19604	0.05
10	1	B	19442	0.06
10	2	E	19442	0.06
11	1	B	19542	0.05
11	2	F	19542	0.05
12	1	B	19478	0.06
12	2	G	19478	0.06
13	1	B	19640	0.06
13	2	H	19640	0.06
14	1	C	19348	0.05
14	2	D	19348	0.05
15	1	C	19522	0.04
15	2	E	19522	0.04
16	1	C	19374	0.05
16	2	F	19374	0.05
17	1	C	19468	0.05
17	2	G	19468	0.05
18	1	C	19350	0.05
18	2	H	19350	0.05
19	1	D	19644	0.05
19	2	E	19644	0.05
20	1	D	19810	0.04
20	2	F	19810	0.04
21	1	D	19562	0.06
21	2	G	19562	0.06
22	1	D	19686	0.04
22	2	H	19686	0.04
23	1	E	19694	0.05
23	2	F	19694	0.05
24	1	E	19666	0.05
24	2	G	19666	0.05
25	1	E	19358	0.06
25	2	H	19358	0.06
26	1	F	19550	0.06
26	2	G	19550	0.06
27	1	F	19610	0.03
27	2	H	19610	0.03
28	1	G	19476	0.06
28	2	H	19476	0.06

LS refinement shell

Resolution: 2.299→2.359 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.308	473	-
R_work	0.253	8500	-
all	-	8973	-
obs	-	-	98.89 %

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	3.0019	-0.2393	-0.6944	1.7745	0.6229	0.7014	0.0178	0.1567	0.0136	-0.0686	-0.1086	0.0466	0.0703	0.0848	0.0908	0.161	0.0014	-0.0214	0.0982	0.028	0.0879	35.0445	-183.9212	271.1461
2	0.2971	0.4656	-0.5959	1.1213	-0.771	1.2904	0.0183	-0.0643	-0.0074	0.1082	-0.0042	-0.1716	0.0164	0.1939	-0.0141	0.1621	0.0088	-0.0252	0.1234	-0.0166	0.1179	29.5215	-189.5904	281.1042
3	2.4115	0.0263	0.1359	3.1805	1.1557	1.7657	-0.0265	0.1738	-0.0847	-0.19	0.1143	-0.1443	0.089	0.0147	-0.0878	0.1727	0.0002	-0.0061	0.0561	0.0165	0.0319	56.2503	-193.0434	264.3173
4	1.9787	0.7446	-1.3339	1.4015	-0.26	1.0109	0.0821	-0.0933	0.1873	0.014	-0.0304	0.1221	-0.1311	0.0272	-0.0517	0.1939	0.0109	-0.0586	0.1213	-0.0419	0.0881	12.0215	-197.0288	309.0947
5	0.734	-0.4275	-0.1487	0.3891	-0.4741	5.5417	0.0524	-0.0195	-0.0143	-0.1101	-0.045	0.0287	-0.1304	-0.5552	-0.0074	0.1429	0.0945	-0.045	0.2031	-0.0119	0.0454	17.1059	-199.4456	298.4391
6	2.8785	0.5334	0.033	0.9734	0.0867	0.2534	0.0253	-0.0305	0.1542	0.0706	-0.0105	0.1202	0.0193	0.0117	-0.0148	0.1929	0.0075	-0.034	0.0574	-0.0062	0.0294	-4.7696	-209.7594	312.894
7	2.102	0.0673	-0.1699	1.3745	-0.1285	2.723	0.0478	0.1463	0.1602	-0.034	-0.0112	0.075	-0.0651	-0.2507	-0.0366	0.1842	0.0229	0.0091	0.0329	0.0125	0.0162	15.1871	-170.8373	381.8091
8	0.7002	-1.0932	-0.5172	1.7469	1.0403	2.5455	0.0053	-0.06	-0.107	-0.0426	0.0462	0.1475	0.1966	0.0081	-0.0515	0.2386	0.0225	0.0003	0.1283	0.0284	0.026	26.4496	-182.2958	380.1528
9	3.276	0.0975	0.0473	1.654	-0.017	2.4409	-0.0154	-0.1542	0.1361	0.1262	0.0283	0.1356	-0.0064	-0.0477	-0.0129	0.2364	-0.0463	0.0149	0.1978	0.0152	0.051	-4.6586	-176.9386	395.8459
10	2.2687	-0.8161	-0.4854	1.2953	0.0539	0.12	0.0249	-0.0049	0.0783	0.0272	-0.0212	-0.1365	-0.0291	0.0058	-0.0037	0.243	-0.0222	0.0011	0.0604	-0.0029	0.0149	42.0388	-197.1168	355.8532
11	7.9796	-1.3704	0.0605	0.8161	-0.0856	0.0117	0.1125	-0.5168	0.2371	0.1259	-0.1401	-0.3392	-0.0119	0.0444	0.0277	0.406	0.0148	-0.0268	0.3628	-0.0406	0.2687	69.5506	-217.0531	344.8609
12	2.4087	-0.2438	0.0831	3.3686	-0.6554	1.9834	0.0536	0.229	-0.0739	0.0091	-0.0367	-0.1482	0.1971	0.2133	-0.017	0.2634	0.0523	0.0064	0.1678	-0.0358	0.041	62.6376	-209.1384	348.9038
13	1.4709	0.58	1.0786	1.2602	0.2113	1.9502	0.0637	-0.1024	0.0709	0.0978	0.0371	0.0785	-0.0107	-0.1348	-0.1008	0.2111	0.0122	0.0205	0.0456	0.016	0.0284	-6.6251	-168.2851	335.9596
14	4.2983	0.1373	-1.1987	2.9165	-0.4797	1.2366	-0.0084	0.0143	0.1249	-0.1097	-0.0609	0.0735	-0.23	0.1564	0.0693	0.2035	0.0445	-0.0101	0.1803	0.0276	0.0374	-29.5395	-164.318	324.369
15	3.2602	-0.3874	0.6249	0.4192	0.5703	2.7033	0.1414	0.1568	-0.1032	-0.1717	-0.146	0.1161	0.1401	0.1178	0.0046	0.3676	0.0517	-0.0082	0.2279	-0.0362	0.1339	-33.2699	-170.1992	318.9366
16	3.537	5.2067	2.2103	11.7734	2.2291	1.643	0.0089	-0.0973	-0.1853	0.3556	0.0313	-0.5934	-0.0834	-0.0561	-0.0403	0.288	0.0226	0.052	0.386	-0.0202	0.1483	14.426	-135.6071	379.4482
17	1.6493	0.8103	1.1003	2.1502	0.4879	1.4318	0.0681	0.0057	-0.0322	-0.0916	-0.0728	-0.0905	0.0131	0.1208	0.0047	0.2018	0.0054	0.0213	0.0252	0.0067	0.0068	11.3178	-149.3541	361.4328
18	3.2332	0.0345	-0.7546	2.3438	-0.4276	1.5972	0.1017	-0.1475	0.0788	0.0956	0.0011	-0.0244	-0.1041	0.0242	-0.1028	0.2593	-0.0324	-0.0005	0.0994	-0.0024	0.0805	35.7647	-135.1517	364.9237
19	1.0759	-0.1913	0.7754	0.0598	-0.1292	0.5635	0.0316	0.0483	-0.0405	-0.0566	-0.0138	0.0028	0.0064	0.0336	-0.0178	0.2481	0.0129	0.0443	0.1279	-0.0015	0.072	9.4027	-154.4436	440.8449
20	7.944	4.1395	-0.2677	7.2899	-1.7599	0.5214	0.4693	-0.5065	0.136	-0.0331	-0.4592	0.0351	0.0721	0.0715	-0.0101	0.3265	-0.0089	0.0645	0.2087	-0.023	0.1142	33.4734	-154.6873	462.1891
21	1.8013	-0.2407	-0.5674	4.0711	1.1359	0.8101	0.1157	-0.2369	-0.0543	0.1398	-0.1008	-0.1379	-0.2521	-0.1589	-0.0149	0.2698	0.0748	-0.0106	0.1818	0.006	0.0071	31.6583	-153.0054	455.8875
22	3.8702	-0.7184	0.4119	2.6489	0.5981	0.226	0.1185	0.125	-0.1719	-0.0193	-0.0618	-0.0816	0.0099	0.0141	-0.0567	0.1644	-0.0118	-0.0128	0.0982	-0.059	0.0469	-17.2569	-145.1608	403.7578
23	0.9916	-0.784	1.0562	1.3319	-0.0654	3.0153	0.0688	0.1031	-0.0343	0.0381	-0.1457	0.2391	-0.06	-0.0981	0.0769	0.1177	0.0096	0.048	0.043	-0.0062	0.0771	-10.062	-145.6083	413.3415
24	2.4623	0.2979	-0.1141	3.208	0.3019	1.7409	0.021	0.0811	-0.1071	-0.0546	-0.0357	0.1338	-0.0202	0.0924	0.0146	0.1279	0.0109	0.0208	0.0639	-0.0218	0.022	-37.472	-132.7358	402.7421

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 79
2	X-RAY DIFFRACTION	2	A	80 - 196
3	X-RAY DIFFRACTION	3	A	197 - 309
4	X-RAY DIFFRACTION	4	B	1 - 136
5	X-RAY DIFFRACTION	5	B	137 - 167
6	X-RAY DIFFRACTION	6	B	168 - 307
7	X-RAY DIFFRACTION	7	C	1 - 111
8	X-RAY DIFFRACTION	8	C	112 - 195
9	X-RAY DIFFRACTION	9	C	196 - 306
10	X-RAY DIFFRACTION	10	D	1 - 249
11	X-RAY DIFFRACTION	11	D	250 - 264
12	X-RAY DIFFRACTION	12	D	265 - 309
13	X-RAY DIFFRACTION	13	E	1 - 195
14	X-RAY DIFFRACTION	14	E	196 - 257
15	X-RAY DIFFRACTION	15	E	258 - 309
16	X-RAY DIFFRACTION	16	F	1 - 6
17	X-RAY DIFFRACTION	17	F	7 - 196
18	X-RAY DIFFRACTION	18	F	197 - 309
19	X-RAY DIFFRACTION	19	G	1 - 250
20	X-RAY DIFFRACTION	20	G	251 - 257
21	X-RAY DIFFRACTION	21	G	258 - 309
22	X-RAY DIFFRACTION	22	H	1 - 85
23	X-RAY DIFFRACTION	23	H	86 - 195
24	X-RAY DIFFRACTION	24	H	196 - 307

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