PDB-2i2x: Crystal structure of methanol:cobalamin methyltransferase complex...

ID or keywords:

Entry

Database: PDB / ID: 2i2x

Title

Crystal structure of methanol:cobalamin methyltransferase complex MtaBC from Methanosarcina barkeri

Components

(Methyltransferase ...) x 2

Keywords

TRANSFERASE / TIM barrel and helix bundle (MtaB) / Rossman fold and helix bundle (MtaC)

Function / homology

Function and homology information

methanol-corrinoid protein Co-methyltransferase / methanol-5-hydroxybenzimidazolylcobamide Co-methyltransferase activity / methionine synthase activity / methanogenesis / homocysteine metabolic process / cobalamin binding / tetrahydrofolate metabolic process / cobalt ion binding / methylation / metal ion binding / cytosol
Similarity search - Function

Biological species

Methanosarcina barkeri (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.5 Å

Authors

Hagemeier, C.H. / Kruer, M. / Thauer, R.K. / Warkentin, E. / Ermler, U.

Citation

Journal: Proc.Natl.Acad.Sci.Usa / Year: 2006
Title: Insight into the mechanism of biological methanol activation based on the crystal structure of the methanol-cobalamin methyltransferase complex
Authors: Hagemeier, C.H. / Krer, M. / Thauer, R.K. / Warkentin, E. / Ermler, U.

History

Deposition	Aug 17, 2006	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 21, 2006	Provider: repository / Type: Initial release
Revision 1.1	Apr 21, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Advisory / Derived calculations ...Advisory / Derived calculations / Refinement description / Version format compliance
Revision 1.3	Feb 21, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / 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 / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _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_asym_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.end_auth_comp_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	2i2x_validation.pdf.gz	2.9 MB	Display	wwPDB validaton report
Full document	2i2x_full_validation.pdf.gz	3.1 MB	Display
Data in XML	2i2x_validation.xml.gz	216 KB	Display
Data in CIF	2i2x_validation.cif.gz	289.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/i2/2i2x ftp://data.pdbj.org/pub/pdb/validation_reports/i2/2i2x	HTTPS FTP

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Related structure data

Similar structure data	1a9x-2 7jw4-1 6w2j-1 3a0r-1 5u1c-d 7lmc-d 3pgb-1 20452 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

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Methyltransferase 1

B: Methyltransferase 1

C: Methyltransferase 1

D: Methyltransferase 1

E: Methyltransferase 1

F: Methyltransferase 1

G: Methyltransferase 1

H: Methyltransferase 1

I: Methyltransferase 1

J: Methyltransferase 1

K: Methyltransferase 1

L: Methyltransferase 1

M: Methyltransferase 1

N: Methyltransferase 1

O: Methyltransferase 1

P: Methyltransferase 1

hetero molecules

642 kDa, 16 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Methyltransferase 1

B: Methyltransferase 1

C: Methyltransferase 1

D: Methyltransferase 1

hetero molecules

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

2

E: Methyltransferase 1

F: Methyltransferase 1

G: Methyltransferase 1

H: Methyltransferase 1

hetero molecules

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

3

I: Methyltransferase 1

J: Methyltransferase 1

K: Methyltransferase 1

L: Methyltransferase 1

hetero molecules

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

4

M: Methyltransferase 1

N: Methyltransferase 1

O: Methyltransferase 1

P: Methyltransferase 1

hetero molecules

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

Unit cell

Length a, b, c (Å)	101.750, 172.850, 190.540
Angle α, β, γ (deg.)	90.00, 98.86, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 1 / Refine code: 6

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ALA	ALA	PHE	PHE	C	C	3 - 461	3 - 461
2	1	ALA	ALA	PHE	PHE	A	A	3 - 461	3 - 461
3	1	ALA	ALA	PHE	PHE	E	E	3 - 461	3 - 461
4	1	ALA	ALA	PHE	PHE	G	G	3 - 461	3 - 461
5	1	ALA	ALA	PHE	PHE	I	I	3 - 461	3 - 461
6	1	ALA	ALA	PHE	PHE	K	K	3 - 461	3 - 461
7	1	ALA	ALA	PHE	PHE	M	M	3 - 461	3 - 461
8	1	ALA	ALA	PHE	PHE	O	O	3 - 461	3 - 461
1	2	MET	MET	PRO	PRO	B	B	1 - 120	1 - 120
2	2	MET	MET	PRO	PRO	D	D	1 - 120	1 - 120
3	2	MET	MET	PRO	PRO	F	F	1 - 120	1 - 120
4	2	MET	MET	PRO	PRO	H	H	1 - 120	1 - 120
5	2	MET	MET	PRO	PRO	J	J	1 - 120	1 - 120
6	2	MET	MET	PRO	PRO	L	L	1 - 120	1 - 120
7	2	MET	MET	PRO	PRO	N	N	1 - 120	1 - 120
8	2	MET	MET	PRO	PRO	P	P	1 - 120	1 - 120
1	3	LYS	LYS	HIS	HIS	B	B	123 - 258	123 - 258
2	3	LYS	LYS	HIS	HIS	D	D	123 - 258	123 - 258
3	3	LYS	LYS	HIS	HIS	F	F	123 - 258	123 - 258
4	3	LYS	LYS	HIS	HIS	H	H	123 - 258	123 - 258
5	3	LYS	LYS	HIS	HIS	J	J	123 - 258	123 - 258
6	3	LYS	LYS	HIS	HIS	L	L	123 - 258	123 - 258
7	3	LYS	LYS	HIS	HIS	N	N	123 - 258	123 - 258
8	3	LYS	LYS	HIS	HIS	P	P	123 - 258	123 - 258

NCS ensembles :

ID
1
2
3

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Methyltransferase ... , 2 types, 16 molecules ACEGIKMOBDFHJLNP

#1: Protein	Methyltransferase 1 / MtaB Mass: 50846.785 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Source: (natural) Methanosarcina barkeri (archaea) / Strain: Fuaro (DSM 804) References: UniProt: P94921, UniProt: Q46EH3*PLUS, methanol-corrinoid protein Co-methyltransferase
#2: Protein	Methyltransferase 1 / MtaC Mass: 27882.867 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Source: (natural) Methanosarcina barkeri (archaea) / Strain: Fuaro (DSM 804) References: UniProt: P94920, UniProt: Q46EH4*PLUS, methanol-corrinoid protein Co-methyltransferase

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Non-polymers , 4 types, 974 molecules

#3: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Zn
#4: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: K
#5: Chemical	ChemComp-B13 / 5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE Mass: 1321.326 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₆₀H₈₈CoN₁₃O₁₅P
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 946 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 2

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Sample preparation

Crystal	Density Matthews: 2.63 Å³/Da / Density % sol: 53.19 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 0.1 M sodium acetate, 0.05 M ammonium sulphate, 17% polyethyleneglycol, 15% glycerole, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 277K

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Data collection

Diffraction

ID	Mean temperature (K)	Crystal-ID
1	100	1
2	100	1
1,2		1

Diffraction source

Source	Site	Beamline	ID	Wavelength (Å)
SYNCHROTRON	ESRF	ID14-4	1	0.9393
SYNCHROTRON	MPG/DESY, HAMBURG	BW6	2	1.2824

Detector

Type	ID	Detector	Date	Details
ADSC QUANTUM 4	1	CCD	Dec 9, 2003	mirrors
MAR CCD 165 mm	2	CCD	Sep 15, 2003	mirrors

Radiation

ID	Monochromator	Protocol	Monochromatic (M) / Laue (L)	Scattering type	Wavelength-ID
1	Si 111	SINGLE WAVELENGTH	M	x-ray	1
2	Si 111	SINGLE WAVELENGTH	M	x-ray	1

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	0.9393	1
2	1.2824	1

Reflection

Resolution: 2.5→20 Å / Num. all: 218403 / Num. obs: 218403 / % possible obs: 95.3 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2.6 % / R_merge(I) obs: 0.133 / Net I/σ(I): 9.4

Reflection shell

Resolution: 2.5→2.65 Å / Redundancy: 2.6 % / R_merge(I) obs: 0.445 / Mean I/σ(I) obs: 3.1 / Num. unique all: 31920 / % possible all: 89.3

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0005	refinement
ADSC	QUANTUM	data collection
XDS		data reduction
XDS		data scaling
SHELXD		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.5→20 Å / Cor.coef. F_o:F_c: 0.948 / Cor.coef. F_o:F_c free: 0.915 / SU B: 17.967 / SU ML: 0.2 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.627 / ESU R Free: 0.278 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23146	10921	5 %	RANDOM
R_work	0.18179	-	-	-
all	0.18426	207482	-	-
obs	0.18426	207482	98.54 %	-

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: 37.445 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.78 Å²	0 Å²	1.12 Å²
2-	-	-0.9 Å²	0 Å²
3-	-	-	0.47 Å²

Refine analyze

Luzzati coordinate error obs: 0.29 Å / Luzzati d res low obs: 5 Å / Luzzati sigma a obs: 0.31 Å

Refinement step

Cycle: LAST / Resolution: 2.5→20 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	43880	0	740	946	45566

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.022	45414
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.385	1.994	61616
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.755	5	5720
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.893	25.514	1944
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.556	15	7864
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	21.059	15	176
X-RAY DIFFRACTION	r_chiral_restr	0.096	0.2	6944
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	34136
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.218	0.2	23549
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.303	0.2	31481
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.151	0.2	1961
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined	0.282	0.2	31
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.22	0.2	60
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.133	0.2	5
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	0.549	1.5	28408
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.037	2	45488
X-RAY DIFFRACTION	r_scbond_it	1.575	3	17262
X-RAY DIFFRACTION	r_scangle_it	2.57	4.5	16128
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	C	3534	loose positional	0.18	5
1	2	A	3534	loose positional	0.2	5
1	3	E	3534	loose positional	0.27	5
1	4	G	3534	loose positional	0.22	5
1	5	I	3534	loose positional	0.19	5
1	6	K	3534	loose positional	0.19	5
1	7	M	3534	loose positional	0.17	5
1	8	O	3534	loose positional	0.21	5
2	1	B	918	loose positional	0.34	5
2	2	D	918	loose positional	0.33	5
2	3	F	918	loose positional	0.4	5
2	4	H	918	loose positional	0.39	5
2	5	J	918	loose positional	0.33	5
2	6	L	918	loose positional	0.3	5
2	7	N	918	loose positional	0.4	5
2	8	P	918	loose positional	0.34	5
3	1	B	1017	loose positional	0.35	5
3	2	D	1017	loose positional	0.33	5
3	3	F	1017	loose positional	0.35	5
3	4	H	1017	loose positional	0.39	5
3	5	J	1017	loose positional	0.37	5
3	6	L	1017	loose positional	0.32	5
3	7	N	1017	loose positional	0.44	5
3	8	P	1017	loose positional	0.38	5
1	1	C	3534	loose thermal	9.66	10
1	2	A	3534	loose thermal	9.08	10
1	3	E	3534	loose thermal	12.73	10
1	4	G	3534	loose thermal	8.91	10
1	5	I	3534	loose thermal	2.46	10
1	6	K	3534	loose thermal	2.46	10
1	7	M	3534	loose thermal	2.39	10
1	8	O	3534	loose thermal	3.46	10
2	1	B	918	loose thermal	5.06	10
2	2	D	918	loose thermal	6.11	10
2	3	F	918	loose thermal	4.45	10
2	4	H	918	loose thermal	8.49	10
2	5	J	918	loose thermal	2.65	10
2	6	L	918	loose thermal	1.93	10
2	7	N	918	loose thermal	2.61	10
2	8	P	918	loose thermal	2.14	10
3	1	B	1017	loose thermal	4.59	10
3	2	D	1017	loose thermal	3.04	10
3	3	F	1017	loose thermal	4.07	10
3	4	H	1017	loose thermal	4.51	10
3	5	J	1017	loose thermal	7.1	10
3	6	L	1017	loose thermal	3	10
3	7	N	1017	loose thermal	5.13	10
3	8	P	1017	loose thermal	4.43	10

LS refinement shell

Resolution: 2.5→2.572 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.331	764	-
R_work	0.266	14469	-
obs	-	14469	94.36 %

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	0.1343	-0.024	-0.0154	0.0961	0.027	0.1055	-0.0132	-0.0149	0.004	0.0221	-0.0054	-0.0323	-0.0037	0.0172	0.0187	-0.0847	-0.0002	-0.0202	0.0119	0.0025	0.0164	37.0873	111.2395	52.7431
2	0.7931	0.6164	-0.5628	0.5225	-0.1938	1.7663	0.0131	0.0058	-0.3993	-0.069	0.0779	0.3325	-0.4491	0.5213	-0.091	-0.0215	-0.1651	0.0342	0.1587	0.0353	-0.2173	50.0046	122.5566	21.4921
3	2.0706	1.4122	-0.636	0.9641	-0.4342	0.1956	-0.5496	0.3174	0.2252	-0.1282	0.6774	0.233	0.1743	-0.0662	-0.1278	-0.086	-0.2096	-0.0557	-0.1173	0.1229	-0.0759	36.4596	140.6605	36.4475
4	0.1934	0.0499	-0.008	0.1065	-0.0017	0.0861	-0.0123	0.0013	0.0042	-0.0197	-0.0098	0.0168	-0.0022	-0.0179	0.0221	-0.0812	0.0156	-0.0152	0.0052	0.0107	0.0108	-0.6098	109.8579	39.7743
5	1.4331	-0.7991	-0.429	0.4476	0.2793	0.9239	-0.0785	-0.282	-0.1809	0.0613	0.0387	-0.3606	-0.0808	-0.2662	0.0398	-0.121	0.0668	0.0115	0.1269	-0.068	-0.1767	-14.918	115.7507	71.9216
6	6.7487	-4.2928	-1.4745	2.7306	0.9379	0.3222	-0.2633	-0.8093	0.8052	0.0234	0.553	-0.5132	-0.2972	0.208	-0.2897	0.0061	0.144	0.0094	-0.0286	-0.1686	-0.0281	-3.3684	136.6754	59.7693
7	0.7943	-0.4223	0.0523	0.5337	-0.3121	0.5388	0.1156	-0.2131	-0.0694	0.4879	-0.0812	0.0548	-0.1079	0.1219	-0.0344	0.4302	-0.1524	0.0561	-0.0164	0.0072	-0.1468	9.9897	30.0809	70.1909
8	2.0813	2.1395	-1.5951	2.515	-1.4428	1.3453	-0.1729	0.1749	0.1434	-0.0171	-0.0274	-0.2704	-0.1976	-0.0613	0.2002	-0.049	-0.0274	0.1832	-0.0576	0.0348	-0.0594	-23.6605	18.2716	66.3816
9	3.126	3.0884	-2.6182	5.7817	-2.7224	2.1996	-0.2304	0.4966	-0.5955	0.3268	-0.0433	-0.6757	-0.0654	-0.2041	0.2737	-0.0014	-0.0388	0.0096	-0.0014	0.0402	0.0022	-3.8775	0.3417	63.0586
10	0.5601	0.0077	0.0992	0.9012	-0.2834	0.302	0.2713	0.1164	0.0191	-0.0163	-0.2448	-0.0363	0.1668	0.1976	-0.0265	0.1352	0.1224	0.0263	-0.0276	-0.0025	-0.0932	17.1381	29.9472	30.9486
11	5.5007	-3.0712	-2.3806	3.3934	1.7741	1.1482	0.0107	-0.0635	-0.3058	-0.0305	-0.032	-0.2177	-0.267	0.1939	0.0213	0.0224	-0.0182	-0.0417	0.0268	0.1091	0.0268	52.3449	24.8283	34.2531
12	2.8678	-3.7906	-1.4722	6.6881	2.9594	1.368	0.1931	-0.2799	0.0598	-0.0979	-0.0281	-0.3612	-0.0513	0.1417	-0.165	0.0001	0.0003	0	0	0	0	36.566	3.7266	39.0448
13	0.2186	-0.0887	-0.2316	0.3273	-0.0532	0.3196	-0.037	0.0803	0.0117	0.1213	0.0782	-0.005	-0.0352	-0.0768	-0.0412	-0.0254	0.0379	-0.014	-0.0082	0.0426	-0.0327	34.4679	83.6245	84.0812
14	0.7404	-0.0222	-1.2853	0.0007	0.0385	2.2311	-0.0923	0.2285	-0.1645	-0.0675	0.0045	0.1793	0.1768	-0.0319	0.0878	-0.0821	-0.0047	0.1314	-0.0728	0.1045	-0.0202	14.085	63.8661	105.7495
15	0.0002	-0.0019	-0.0038	0.0225	0.0455	0.0921	-0.0185	0.0442	0.0756	0.0999	0.1441	0.0746	-0.8595	0.3054	-0.1256	-0.0303	0.1175	0.0512	-0.0363	0.1369	-0.0269	39.2828	67.9565	113.2601
16	0.2854	-0.1477	-0.2533	0.2258	0.0107	0.3219	-0.12	0.0258	-0.056	0.0309	0.0366	-0.0028	0.0988	-0.0451	0.0834	0.0062	-0.0094	0.028	-0.052	0.0193	-0.0175	55.5068	52.6575	70.3388
17	2.5428	0.003	-0.1395	0.7596	-0.1519	0.038	0.0649	-0.1443	0.0344	-0.0511	-0.0848	-0.4425	-0.0694	-0.2179	0.0199	-0.1104	-0.0288	-0.0123	-0.1639	0.0216	0.2011	84.4883	72.0542	63.0613
18	6.3406	-1.725	0.6304	0.5433	-0.2226	0.098	0.1231	-0.3508	0.8187	0.4646	-0.1346	-0.1879	0.122	0.0966	0.0115	-0.0003	0.0187	-0.1098	0.0059	0.0167	0.0051	79.6544	66.6737	89.0873
19	0.2069	0.0859	-0.2009	0.19	-0.0696	0.3591	-0.1017	0.0241	-0.0291	-0.0833	0.0697	0.0064	0.1338	-0.0481	0.032	0.039	-0.0657	0.0226	-0.0508	-0.0299	-0.0209	-15.9458	53.3925	18.8631
20	3.2184	-0.1947	-0.0502	0.9239	0.3953	0.2454	-0.0047	0.1736	-0.0262	0.0026	-0.1473	0.3758	-0.0466	-0.1827	0.152	-0.0988	-0.0086	-0.0143	0.1097	-0.0198	0.0424	-45.4701	71.6415	27.3402
21	10.7539	2.4684	3.5044	2.8638	1.5026	3.0568	0.0374	0.547	0.9785	-0.4548	-0.3045	0.2542	-0.1985	-0.2577	0.2671	0	-0.0002	0	0	-0.0003	-0.0001	-40.8578	67.32	1.0955
22	0.1225	0.0343	-0.0887	0.2075	-0.007	0.247	-0.0499	-0.008	-0.0022	-0.0955	0.0606	-0.0274	0.0241	-0.0144	-0.0107	-0.0153	-0.0236	0.009	-0.0106	-0.0035	-0.0361	3.9745	85.4486	5.9441
23	0.7112	-0.1113	-0.9812	0.0391	-0.0815	3.8923	0.1452	0.0983	-0.0966	0.2217	-0.1756	-0.12	-0.0426	0.0026	0.0304	-0.0475	0.0987	0.1509	-0.0851	-0.0791	-0.0454	23.7785	67.029	-17.1779
24	0.1413	0.0708	-0.6893	0.4089	0.5637	5.5742	-0.0944	-0.716	0.3354	-0.0169	-0.2032	0.1507	-0.3471	1.0692	0.2976	-0.0865	0.0294	-0.0282	-0.3041	0.132	-0.252	-1.831	71.2566	-24.0804

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	3 - 461
2	X-RAY DIFFRACTION	2	B	1 - 120
3	X-RAY DIFFRACTION	3	B	121 - 258
4	X-RAY DIFFRACTION	4	C	3 - 461
5	X-RAY DIFFRACTION	5	D	1 - 120
6	X-RAY DIFFRACTION	6	D	121 - 258
7	X-RAY DIFFRACTION	7	E	3 - 461
8	X-RAY DIFFRACTION	8	F	1 - 120
9	X-RAY DIFFRACTION	9	F	121 - 258
10	X-RAY DIFFRACTION	10	G	3 - 461
11	X-RAY DIFFRACTION	11	H	1 - 120
12	X-RAY DIFFRACTION	12	H	121 - 258
13	X-RAY DIFFRACTION	13	I	3 - 461
14	X-RAY DIFFRACTION	14	J	1 - 120
15	X-RAY DIFFRACTION	15	J	121 - 258
16	X-RAY DIFFRACTION	16	K	3 - 461
17	X-RAY DIFFRACTION	17	L	1 - 120
18	X-RAY DIFFRACTION	18	L	121 - 258
19	X-RAY DIFFRACTION	19	M	3 - 461
20	X-RAY DIFFRACTION	20	N	1 - 120
21	X-RAY DIFFRACTION	21	N	121 - 258
22	X-RAY DIFFRACTION	22	O	3 - 461
23	X-RAY DIFFRACTION	23	P	1 - 120
24	X-RAY DIFFRACTION	24	P	121 - 258

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