PDB-2grj: Crystal structure of Dephospho-CoA kinase (EC 2.7.1.24) (Dephosph...

ID or keywords:

Entry

Database: PDB / ID: 2grj

Title

Crystal structure of Dephospho-CoA kinase (EC 2.7.1.24) (Dephosphocoenzyme A kinase) (tm1387) from THERMOTOGA MARITIMA at 2.60 A resolution

Components

Dephospho-CoA kinase

Keywords

TRANSFERASE / tm1387 / Dephospho-CoA kinase / EC 2.7.1.24 / Dephosphocoenzyme A kinase / Structural Genomics / Joint Center for Structural Genomics / JCSG / Protein Structure Initiative / PSI

Function / homology

Function and homology information

dephospho-CoA kinase / dephospho-CoA kinase activity / coenzyme A biosynthetic process / ATP binding / cytoplasm
Similarity search - Function

Biological species

Thermotoga maritima (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MAD / Resolution: 2.6 Å

Authors

Joint Center for Structural Genomics (JCSG)

Citation

Journal: To be published
Title: Crystal structure of Dephospho-CoA kinase (EC 2.7.1.24) (Dephosphocoenzyme A kinase) (tm1387) from THERMOTOGA MARITIMA at 2.60 A resolution
Authors: Joint Center for Structural Genomics (JCSG)

History

Deposition	Apr 24, 2006	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 23, 2006	Provider: repository / Type: Initial release
Revision 1.1	May 1, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.3	Oct 25, 2017	Group: Author supporting evidence / Category: pdbx_struct_assembly_auth_evidence
Revision 1.4	Jan 25, 2023	Group: Database references / Derived calculations Category: database_2 / struct_conn ...database_2 / struct_conn / 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_leaving_atom_flag / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Remark 300

BIOMOLECULE: 1, 2, 3, 4, 5, 6, 7, 8 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH ...

Remark 999

SEQUENCE: THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHH

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

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Validation report

Summary document	2grj_validation.pdf.gz	5.5 MB	Display	wwPDB validaton report
Full document	2grj_full_validation.pdf.gz	5.5 MB	Display
Data in XML	2grj_validation.xml.gz	59.6 KB	Display
Data in CIF	2grj_validation.cif.gz	74.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/gr/2grj ftp://data.pdbj.org/pub/pdb/validation_reports/gr/2grj	HTTPS FTP

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Related structure data

Similar structure data	2cx1-d 4uz0-d 2c8f-2 2tss-2 1ts2-2 1ts2-1 4oyk-1 1ts4-1 1qil-3 3t6r-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) 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
Other databases	TargetDB: 283248

Similar structure data

Other databases

TargetDB: 283248

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Dephospho-CoA kinase

B: Dephospho-CoA kinase

C: Dephospho-CoA kinase

D: Dephospho-CoA kinase

E: Dephospho-CoA kinase

F: Dephospho-CoA kinase

G: Dephospho-CoA kinase

H: Dephospho-CoA kinase

hetero molecules

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

1

A: Dephospho-CoA kinase

hetero molecules

defined by author
Evidence: gel filtration
23.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Dephospho-CoA kinase

hetero molecules

defined by author
Evidence: gel filtration
23.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Dephospho-CoA kinase

hetero molecules

defined by author
Evidence: gel filtration
23.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Dephospho-CoA kinase

hetero molecules

defined by author
Evidence: gel filtration
23.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Dephospho-CoA kinase

hetero molecules

defined by author
Evidence: gel filtration
23.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Dephospho-CoA kinase

hetero molecules

defined by author
Evidence: gel filtration
23.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: Dephospho-CoA kinase

hetero molecules

defined by author
Evidence: gel filtration
23.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: Dephospho-CoA kinase

hetero molecules

defined by author
Evidence: gel filtration
23.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	90.832, 87.217, 98.586
Angle α, β, γ (deg.)	90.000, 106.920, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Refine code: 2

Dom-ID	Component-ID	Ens-ID	Beg label comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	HIS	SER	A	A	-1 - 53	11 - 65
2	1	1	HIS	SER	B	B	-1 - 53	11 - 65
3	1	1	HIS	SER	C	C	-1 - 53	11 - 65
4	1	1	HIS	SER	D	D	-1 - 53	11 - 65
5	1	1	HIS	SER	E	E	-1 - 53	11 - 65
6	1	1	HIS	SER	F	F	-1 - 53	11 - 65
7	1	1	HIS	SER	G	G	-1 - 53	11 - 65
8	1	1	HIS	SER	H	H	-1 - 53	11 - 65
9	2	1	ASN	ARG	A	A	61 - 134	73 - 146
10	2	1	ASN	ARG	B	B	61 - 134	73 - 146
11	2	1	ASN	ARG	C	C	61 - 134	73 - 146
12	2	1	ASN	ARG	D	D	61 - 134	73 - 146
13	2	1	ASN	ARG	E	E	61 - 134	73 - 146
14	2	1	ASN	ARG	F	F	61 - 134	73 - 146
15	2	1	ASN	ARG	G	G	61 - 134	73 - 146
16	2	1	ASN	ARG	H	H	61 - 134	73 - 146
17	3	1	ASP	VAL	A	A	139 - 175	151 - 187
18	3	1	ASP	VAL	B	B	139 - 175	151 - 187
19	3	1	ASP	VAL	C	C	139 - 175	151 - 187
20	3	1	ASP	VAL	D	D	139 - 175	151 - 187
21	3	1	ASP	VAL	E	E	139 - 175	151 - 187
22	3	1	ASP	VAL	F	F	139 - 175	151 - 187
23	3	1	ASP	VAL	G	G	139 - 175	151 - 187
24	3	1	ASP	VAL	H	H	139 - 175	151 - 187
1	1	2	ASN	ALA	A	A	135 - 138	147 - 150
2	1	2	ASN	ALA	B	B	135 - 138	147 - 150
3	1	2	ASN	ALA	C	C	135 - 138	147 - 150
4	1	2	ASN	ALA	D	D	135 - 138	147 - 150
5	1	2	ASN	ALA	E	E	135 - 138	147 - 150
6	1	2	ASN	ALA	F	F	135 - 138	147 - 150
7	1	2	ASN	ALA	H	H	135 - 138	147 - 150

NCS ensembles :

ID
1
2

Details

SIZE EXCLUSION CHROMATOGRAPHY DATA SUPPORTS THE ASSIGNMENT OF A MONOMER AS A BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE.

#1: Protein	Dephospho-CoA kinase / Dephosphocoenzyme A kinase Mass: 22063.102 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Thermotoga maritima (bacteria) / Gene: coaE / Production host: Escherichia coli (E. coli) / References: UniProt: Q9X1A7, dephospho-CoA kinase
#2: Chemical	ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE Mass: 427.201 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Comment: ADP, energy-carrying molecule*YM
#3: Chemical	ChemComp-COD / DEPHOSPHO COENZYME A Mass: 687.554 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₃₅N₇O₁₃P₂S
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 67 / 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: 2.1 Å³/Da / Density % sol: 42.2 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop, nanodrop / pH: 5.2 Details: 30.0M NaCl, 32.5% PEG-8000, 0.1M Na,K-Phosphate pH 5.2, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 293K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 14-ID-B / Wavelength: 0.97921, 0.9537246, 0.97907

Detector

Type: MAR CCD 165 mm / Detector: CCD / Date: Jul 13, 2003

Radiation

Monochromator: Bent cylindrical Si-mirror (Rh coating) Diamond(111) double-bounce monochromator
Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	0.97921	1
2	0.9537246	1
3	0.97907	1

Reflection

Resolution: 2.6→47.7 Å / Num. obs: 44701 / % possible obs: 96.8 % / Redundancy: 3.37 % / B_iso Wilson estimate: 40.15 Å² / R_merge(I) obs: 0.07 / Net I/σ(I): 7.79

Reflection shell

Resolution (Å)	% possible obs (%)	R_merge(I) obs	Mean I/σ(I) obs	Diffraction-ID
2.6-2.69	74.7	0.375	1.84	1
2.69-2.8	97.1	0.282	2.47	1
2.8-2.93	99.8	0.227	3.18	1
2.93-3.08	99.9	0.171	4.13	1
3.08-3.27	99.9	0.12	5.48	1
3.27-3.52	99.8	0.088	7.24	1
3.52-3.88	99.9	0.06	9.89	1
3.88-4.43	99.7	0.049	11.8	1
4.43-5.57	99.3	0.045	12.4	1
5.57-47.7	97.7	0.04	12.2	1

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Phasing

Phasing	Method: MAD

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0005	refinement
XSCALE		data scaling
PDB_EXTRACT	1.701	data extraction
XDS		data reduction
SHELXD		phasing
autoSHARP		phasing

Refinement

Method to determine structure:

MAD / Resolution: 2.6→25.29 Å / Cor.coef. F_o:F_c: 0.956 / Cor.coef. F_o:F_c free: 0.922 / SU B: 20.266 / SU ML: 0.233 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.34
Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES
Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. THERE IS A DEPHOSPHO-COA MOLECULE AND AN ADP MOLECULE BOUND IN EACH MONOMER. 3. FOUR CHLORIDE IONS FROM CRYSTALLIZATION SOLUTION HAVE ...

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.245	2249	5 %	RANDOM
R_work	0.191	-	-	-
all	0.193	-	-	-
obs	0.19328	44609	98.41 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 35.699 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.66 Å²	0 Å²	1.01 Å²
2-	-	-1.92 Å²	0 Å²
3-	-	-	1.85 Å²

Refinement step

Cycle: LAST / Resolution: 2.6→25.29 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10846	0	572	67	11485

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.016	0.022	11550
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	11094
X-RAY DIFFRACTION	r_angle_refined_deg	1.791	2.032	15677
X-RAY DIFFRACTION	r_angle_other_deg	0.899	3	25593
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.622	5	1424
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.132	24.769	411
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.457	15	2107
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.29	15	63
X-RAY DIFFRACTION	r_chiral_restr	0.085	0.2	1923
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	12261
X-RAY DIFFRACTION	r_gen_planes_other	0.004	0.02	2078
X-RAY DIFFRACTION	r_nbd_refined	0.229	0.2	2231
X-RAY DIFFRACTION	r_nbd_other	0.177	0.2	10794
X-RAY DIFFRACTION	r_nbtor_refined	0.176	0.2	5533
X-RAY DIFFRACTION	r_nbtor_other	0.088	0.2	7548
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.133	0.2	231
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.158	0.2	15
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.14	0.2	73
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.186	0.2	7
X-RAY DIFFRACTION	r_mcbond_it	1.742	3	7728
X-RAY DIFFRACTION	r_mcbond_other	0.251	3	2968
X-RAY DIFFRACTION	r_mcangle_it	2.158	5	11392
X-RAY DIFFRACTION	r_scbond_it	4.645	8	4853
X-RAY DIFFRACTION	r_scangle_it	6.649	11	4285

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	982	TIGHT POSITIONAL	0.06	0.05
1	2	B	982	TIGHT POSITIONAL	0.04	0.05
1	3	C	982	TIGHT POSITIONAL	0.05	0.05
1	4	D	982	TIGHT POSITIONAL	0.05	0.05
1	5	E	982	TIGHT POSITIONAL	0.04	0.05
1	6	F	982	TIGHT POSITIONAL	0.05	0.05
1	7	G	982	TIGHT POSITIONAL	0.05	0.05
1	8	H	982	TIGHT POSITIONAL	0.05	0.05
1	1	A	1409	MEDIUM POSITIONAL	0.39	0.5
1	2	B	1409	MEDIUM POSITIONAL	0.39	0.5
1	3	C	1409	MEDIUM POSITIONAL	0.35	0.5
1	4	D	1409	MEDIUM POSITIONAL	0.41	0.5
1	5	E	1409	MEDIUM POSITIONAL	0.37	0.5
1	6	F	1409	MEDIUM POSITIONAL	0.48	0.5
1	7	G	1409	MEDIUM POSITIONAL	0.34	0.5
1	8	H	1409	MEDIUM POSITIONAL	0.52	0.5
1	1	A	982	TIGHT THERMAL	0.12	0.5
1	2	B	982	TIGHT THERMAL	0.11	0.5
1	3	C	982	TIGHT THERMAL	0.1	0.5
1	4	D	982	TIGHT THERMAL	0.11	0.5
1	5	E	982	TIGHT THERMAL	0.1	0.5
1	6	F	982	TIGHT THERMAL	0.11	0.5
1	7	G	982	TIGHT THERMAL	0.1	0.5
1	8	H	982	TIGHT THERMAL	0.11	0.5
1	1	A	1409	MEDIUM THERMAL	0.73	2
1	2	B	1409	MEDIUM THERMAL	0.7	2
1	3	C	1409	MEDIUM THERMAL	0.7	2
1	4	D	1409	MEDIUM THERMAL	0.73	2
1	5	E	1409	MEDIUM THERMAL	0.66	2
1	6	F	1409	MEDIUM THERMAL	0.73	2
1	7	G	1409	MEDIUM THERMAL	0.66	2
1	8	H	1409	MEDIUM THERMAL	0.71	2
2	1	A	24	TIGHT POSITIONAL	0.04	0.05
2	2	B	24	TIGHT POSITIONAL	0.03	0.05
2	3	C	24	TIGHT POSITIONAL	0.05	0.05
2	4	D	24	TIGHT POSITIONAL	0.04	0.05
2	5	E	24	TIGHT POSITIONAL	0.04	0.05
2	6	F	24	TIGHT POSITIONAL	0.05	0.05
2	7	H	24	TIGHT POSITIONAL	0.04	0.05
2	1	A	19	MEDIUM POSITIONAL	0.18	0.5
2	2	B	19	MEDIUM POSITIONAL	0.21	0.5
2	3	C	19	MEDIUM POSITIONAL	0.16	0.5
2	4	D	19	MEDIUM POSITIONAL	0.23	0.5
2	5	E	19	MEDIUM POSITIONAL	0.21	0.5
2	6	F	19	MEDIUM POSITIONAL	0.22	0.5
2	7	H	19	MEDIUM POSITIONAL	0.2	0.5
2	1	A	24	TIGHT THERMAL	0.11	0.5
2	2	B	24	TIGHT THERMAL	0.08	0.5
2	3	C	24	TIGHT THERMAL	0.15	0.5
2	4	D	24	TIGHT THERMAL	0.09	0.5
2	5	E	24	TIGHT THERMAL	0.12	0.5
2	6	F	24	TIGHT THERMAL	0.12	0.5
2	7	H	24	TIGHT THERMAL	0.1	0.5
2	1	A	19	MEDIUM THERMAL	0.72	2
2	2	B	19	MEDIUM THERMAL	0.44	2
2	3	C	19	MEDIUM THERMAL	0.52	2
2	4	D	19	MEDIUM THERMAL	0.39	2
2	5	E	19	MEDIUM THERMAL	0.66	2
2	6	F	19	MEDIUM THERMAL	0.48	2
2	7	H	19	MEDIUM THERMAL	0.62	2

LS refinement shell

Resolution: 2.6→2.671 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.371	150	-
R_work	0.313	2669	-
obs	-	2819	84.5 %

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	2.6758	0.2017	0.2284	2.326	0.7595	1.2854	-0.0905	0.118	-0.0012	-0.0234	0.0823	-0.0693	-0.0577	-0.092	0.0081	-0.0977	0.0451	-0.0202	-0.181	0.0138	-0.1157	51.2753	-15.9922	-45.5972
2	4.139	0.7156	-1.3468	4.87	0.1742	3.3036	0.1418	-0.5286	0.4425	0.6204	-0.2016	0.5317	0.2092	-0.5293	0.0598	0.0872	0.0427	0.0662	0.1076	-0.0393	-0.0392	37.254	-10.7948	-27.9646
3	3.583	0.2646	0.3473	2.6224	0.6854	2.4665	-0.0303	-0.0133	0.1032	0.1165	0.0849	0.0908	-0.1059	-0.0282	-0.0546	-0.1273	0.0064	0.0043	-0.2185	0.0311	-0.0767	51.0817	6.8087	-47.2838
4	7.0106	1.0316	0.3527	4.3767	1.3297	3.8751	-0.0368	0.8793	-0.2077	-0.5182	-0.0182	0.8027	-0.0147	-0.4464	0.055	-0.0323	-0.0004	-0.1163	0.094	0.0221	0.0472	33.4813	2.274	-61.226
5	2.5405	0.2892	0.3315	3.1359	0.9921	2.5692	-0.0737	0.0845	-0.0473	0.0595	0.029	0.2456	0.2247	-0.1191	0.0448	-0.0739	0.0098	0.0044	-0.1693	-0.0028	-0.1072	5.877	-14.608	-45.4016
6	3.5585	-0.7048	-1.4127	2.442	0.4971	1.0485	-0.2261	-0.5437	0.0939	1.0859	-0.0223	1.0143	0.1415	-0.6648	0.2484	0.2946	-0.004	0.2312	0.2281	-0.0441	0.1988	-7.7085	-9.2024	-27.5692
7	2.3966	-0.1283	0.4296	2.3025	-0.026	1.7301	-0.0348	-0.0686	0.0262	0.1962	0.0432	0.0271	-0.1154	-0.0533	-0.0084	-0.1074	0.0031	0.0092	-0.1311	0.0192	-0.141	6.0119	8.2192	-47.4874
8	6.3948	-0.7378	-2.4929	5.6897	0.1305	5.3428	0.0169	0.5881	-0.3621	-0.6657	-0.0434	0.8998	0.3082	-0.7006	0.0265	-0.0705	-0.0128	-0.0846	0.1294	-0.0154	0.0548	-11.3988	3.8142	-61.6332
9	4.1333	0.2382	-0.6719	4.4654	-1.3159	2.5392	-0.1268	0.1526	0.041	-0.218	0.026	-0.283	0.0436	0.0602	0.1008	-0.0765	0.0158	0.0487	-0.1658	-0.0259	-0.1113	7.9893	19.2584	-0.2544
10	3.9653	-0.8225	0.6277	3.6259	-1.602	6.9953	-0.1187	-0.3649	-0.0833	0.8665	-0.1824	-1.5638	0.0045	1.0489	0.3011	0.0757	-0.0152	-0.2239	0.1774	0.1358	0.3649	25.5584	14.9884	14.4356
11	3.5987	-0.2542	-0.0271	3.0445	-0.4593	2.5617	-0.0184	-0.1688	0.0076	0.0632	0.0518	0.0652	-0.0348	0.1175	-0.0334	-0.1263	-0.0075	-0.009	-0.1588	-0.0378	-0.1397	9.0369	-3.8364	-1.1327
12	5.8875	-1.2429	-1.0947	2.1449	1.1994	4.961	0.2719	0.3183	0.4609	-0.7179	0.0105	-0.6308	-0.2648	0.3142	-0.2825	0.0417	-0.0014	0.1058	0.0585	-0.0354	-0.0068	24.2271	1.2911	-17.4738
13	3.3525	0.6096	-0.1308	3.4021	-0.7762	1.843	-0.1026	-0.0343	-0.253	-0.0583	0.1389	-0.345	0.035	0.1326	-0.0363	-0.0365	-0.0287	-0.0288	-0.0917	-0.0662	-0.0304	54.3917	-2.3856	-1.6111
14	7.1289	1.703	-2.8953	5.941	-1.2794	5.338	-0.2528	0.4944	-0.0386	-1.4727	0.0353	-1.1664	0.0898	-0.0484	0.2175	0.3082	-0.0727	0.226	0.1797	-0.1254	0.1589	69.148	3.8239	-18.2792
15	3.5614	0.574	-0.9273	2.2143	-0.293	2.3417	-0.0672	0.0749	-0.0254	-0.2045	0.1075	0.1309	0.0291	0.0815	-0.0403	-0.1037	0.0003	-0.0064	-0.1235	-0.0346	-0.1041	53.12	20.329	-0.1744
16	6.1385	0.8328	1.612	5.1709	-0.9298	4.4958	-0.1928	-0.8727	-0.338	0.7669	0.3581	-0.4423	0.5967	1.0189	-0.1653	0.0386	0.1728	0.0136	0.452	0.0489	-0.0129	70.6235	15.8656	13.6585

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION / Selection: ALL

ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	A	A	-2 - 37	10 - 49
2	1	A	A	84 - 176	96 - 188
3	2	A	A	38 - 83	50 - 95
4	3	B	B	-2 - 37	10 - 49
5	3	B	B	84 - 176	96 - 188
6	4	B	B	38 - 83	50 - 95
7	5	C	C	-2 - 37	10 - 49
8	5	C	C	84 - 176	96 - 188
9	6	C	C	38 - 83	50 - 95
10	7	D	D	-2 - 37	10 - 49
11	7	D	D	84 - 176	96 - 188
12	8	D	D	38 - 83	50 - 95
13	9	E	E	-2 - 37	10 - 49
14	9	E	E	84 - 176	96 - 188
15	10	E	E	38 - 83	50 - 95
16	11	F	F	-2 - 37	10 - 49
17	11	F	F	84 - 176	96 - 188
18	12	F	F	38 - 83	50 - 95
19	13	G	G	-2 - 37	10 - 49
20	13	G	G	84 - 176	96 - 188
21	14	G	G	38 - 83	50 - 95
22	15	H	H	-2 - 37	10 - 49
23	15	H	H	84 - 176	96 - 188
24	16	H	H	38 - 83	50 - 95

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