PDB-4oa5: X-ray crystal structure of an O-methyltransferase from Anaplasma ...

ID or keywords:

Entry

Database: PDB / ID: 4oa5

Title

X-ray crystal structure of an O-methyltransferase from Anaplasma phagocytophilum bound to SAH solved by iodide SAD phasing

Components

O-methyltransferase family protein

Keywords

TRANSFERASE / Structural Genomics / NIAID / National Institute of Allergy and Infectious Diseases / Seattle Structural Genomics Center for Infectious Disease / SSGCID / O-methyltransferase

Function / homology

Function and homology information

S-adenosylmethionine-dependent methyltransferase activity / O-methyltransferase activity / Transferases; Transferring one-carbon groups; Methyltransferases / methylation
Similarity search - Function

Biological species

Anaplasma phagocytophilum (agent of human granulocytic ehrlichiosis)

Method

X-RAY DIFFRACTION /

SAD / Resolution: 2.3 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: Plos Pathog. / Year: 2015
Title: An O-Methyltransferase Is Required for Infection of Tick Cells by Anaplasma phagocytophilum.
Authors: Oliva Chavez, A.S. / Fairman, J.W. / Felsheim, R.F. / Nelson, C.M. / Herron, M.J. / Higgins, L. / Burkhardt, N.Y. / Oliver, J.D. / Markowski, T.W. / Kurtti, T.J. / Edwards, T.E. / Munderloh, U.G.

History

Deposition	Jan 3, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 5, 2014	Provider: repository / Type: Initial release
Revision 1.1	Jan 20, 2016	Group: Database references
Revision 1.2	Feb 28, 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 / struct_ncs_dom_lim / 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_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_ref_seq_dif.details / _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	4oa5_validation.pdf.gz	1.8 MB	Display	wwPDB validaton report
Full document	4oa5_full_validation.pdf.gz	1.9 MB	Display
Data in XML	4oa5_validation.xml.gz	61.5 KB	Display
Data in CIF	4oa5_validation.cif.gz	85.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/oa/4oa5 ftp://data.pdbj.org/pub/pdb/validation_reports/oa/4oa5	HTTPS FTP

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Related structure data

Related structure data	4oa8C 4pcaC 4pclC C: citing same article (ref.)
Similar structure data	6ms8-2 5je1-2 5je4-1 2o2g-d 6ms8-3 1fm7-2 6ojd-4 5wl8-1 5wl4-1 4gaw-6 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	TargetTrack: SSGCID-AnphA.01233.a

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: O-methyltransferase family protein

B: O-methyltransferase family protein

C: O-methyltransferase family protein

D: O-methyltransferase family protein

E: O-methyltransferase family protein

F: O-methyltransferase family protein

hetero molecules

170 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: O-methyltransferase family protein

hetero molecules

defined by software
28.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: O-methyltransferase family protein

hetero molecules

defined by software
27.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: O-methyltransferase family protein

hetero molecules

defined by software
28.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: O-methyltransferase family protein

hetero molecules

defined by software
28.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: O-methyltransferase family protein

hetero molecules

defined by software
27.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: O-methyltransferase family protein

hetero molecules

defined by software
28.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	192.360, 72.270, 130.840
Angle α, β, γ (deg.)	90.00, 124.94, 90.00
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	A-434- HOH
2	1	A-490- HOH

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

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	SER	SER	THR	THR	A	A	7 - 218	16 - 227
2	1	SER	SER	THR	THR	B	B	7 - 218	16 - 227
1	2	SER	SER	THR	THR	A	A	7 - 218	16 - 227
2	2	SER	SER	THR	THR	C	C	7 - 218	16 - 227
1	3	SER	SER	LEU	LEU	A	A	7 - 217	16 - 226
2	3	SER	SER	LEU	LEU	D	D	7 - 217	16 - 226
1	4	SER	SER	LEU	LEU	A	A	7 - 217	16 - 226
2	4	SER	SER	LEU	LEU	E	E	7 - 217	16 - 226
1	5	SER	SER	LEU	LEU	A	A	7 - 217	16 - 226
2	5	SER	SER	LEU	LEU	F	F	7 - 217	16 - 226
1	6	SER	SER	THR	THR	B	B	7 - 218	16 - 227
2	6	SER	SER	THR	THR	C	C	7 - 218	16 - 227
1	7	SER	SER	LEU	LEU	B	B	7 - 217	16 - 226
2	7	SER	SER	LEU	LEU	D	D	7 - 217	16 - 226
1	8	SER	SER	LEU	LEU	B	B	7 - 217	16 - 226
2	8	SER	SER	LEU	LEU	E	E	7 - 217	16 - 226
1	9	SER	SER	LEU	LEU	B	B	7 - 217	16 - 226
2	9	SER	SER	LEU	LEU	F	F	7 - 217	16 - 226
1	10	SER	SER	LEU	LEU	C	C	7 - 217	16 - 226
2	10	SER	SER	LEU	LEU	D	D	7 - 217	16 - 226
1	11	SER	SER	LEU	LEU	C	C	7 - 217	16 - 226
2	11	SER	SER	LEU	LEU	E	E	7 - 217	16 - 226
1	12	SER	SER	LEU	LEU	C	C	7 - 217	16 - 226
2	12	SER	SER	LEU	LEU	F	F	7 - 217	16 - 226
1	13	LEU	LEU	LEU	LEU	D	D	6 - 217	15 - 226
2	13	LEU	LEU	LEU	LEU	E	E	6 - 217	15 - 226
1	14	LEU	LEU	THR	THR	D	D	6 - 218	15 - 227
2	14	LEU	LEU	THR	THR	F	F	6 - 218	15 - 227
1	15	LEU	LEU	LEU	LEU	E	E	6 - 217	15 - 226
2	15	LEU	LEU	LEU	LEU	F	F	6 - 217	15 - 226

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	O-methyltransferase family protein Mass: 25309.230 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Anaplasma phagocytophilum (agent of human granulocytic ehrlichiosis) Strain: HZ / Gene: APH_0584 / Production host: Escherichia coli (E. coli) References: UniProt: Q2GKC7, Transferases; Transferring one-carbon groups; Methyltransferases

#1: Protein

O-methyltransferase family protein

Mass: 25309.230 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Anaplasma phagocytophilum (agent of human granulocytic ehrlichiosis)
Strain: HZ / Gene: APH_0584 / Production host:

Escherichia coli (E. coli)
References: UniProt: Q2GKC7, Transferases; Transferring one-carbon groups; Methyltransferases

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Non-polymers , 5 types, 983 molecules

#2: Chemical	ChemComp-SAH / S-ADENOSYL-L-HOMOCYSTEINE Type: L-peptide linking / Mass: 384.411 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₄H₂₀N₆O₅S
#3: Chemical	... ChemComp-IOD / IODIDE ION Mass: 126.904 Da / Num. of mol.: 114 / Source method: obtained synthetically / Formula: I
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 849 / 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: 2.45 Å³/Da / Density % sol: 49.89 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 0.4 uL protein @ 13.8 mg/ml + 0.4 uL Wizard 3/4 well G6 - 0.2 M sodium malonate dibasic 0.1 M BIS-TRIS propane pH 8.50, 20% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 289K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

ROTATING ANODE / Type: RIGAKU FR-E+ SUPERBRIGHT / Wavelength: 1.54 Å

Detector

Type: RIGAKU SATURN 944+ / Detector: CCD / Date: May 16, 2013

Radiation

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

Radiation wavelength

Wavelength: 1.54 Å / Relative weight: 1

Reflection

Number: 473099 / R_merge(I) obs: 0.072 / D res high: 2.3 Å / Num. obs: 127137 / % possible obs: 98.8

Diffraction reflection shell

Highest resolution: 2.3 Å / Lowest resolution: 2.36 Å / Num. obs: 9254 / % possible obs: 97.7 % / R_merge(I) obs: 0.301

Reflection

Resolution: 2.3→50 Å / Num. all: 128683 / Num. obs: 127137 / % possible obs: 98.8 % / Observed criterion σ(I): -3 / Redundancy: 3.72 % / R_merge(I) obs: 0.072 / Net I/σ(I): 16.88

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Diffraction-ID	% possible all
2.3-2.36	3.56	0.301	5.6	1	97.7
2.36-2.42	3.58	0.208	7.81	1	99.6
2.42-2.49	3.76	0.17	8.98	1	99.7
2.49-2.57	3.77	0.162	9.61	1	99.6
2.57-2.66	3.77	0.138	10.64	1	99.7
2.66-2.75	3.79	0.129	11.63	1	99.6

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Phasing

Phasing	Method: SAD

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
RESOLVE		phasing
REFMAC	5.8.0049	refinement
PDB_EXTRACT	3.14	data extraction
PHENIX		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.3→47.828 Å / Cor.coef. F_o:F_c: 0.916 / Cor.coef. F_o:F_c free: 0.889 / Occupancy max: 1 / Occupancy min: 0 / SU B: 7.81 / SU ML: 0.117 / SU R Cruickshank DPI: 0.3548 / Cross valid method: THROUGHOUT / ESU R: 0.355 / ESU R Free: 0.228 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23101	3320	5.1 %	RANDOM
R_work	0.19461	-	-	-
obs	0.19641	62137	99.64 %	-

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: 20.95 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.2 Å²	-0 Å²	-0.02 Å²
2-	-	0.42 Å²	0 Å²
3-	-	-	-0.1 Å²

Refinement step

Cycle: LAST / Resolution: 2.3→47.828 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9684	0	334	849	10867

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.019	10223
X-RAY DIFFRACTION	r_bond_other_d	0.008	0.02	9775
X-RAY DIFFRACTION	r_angle_refined_deg	1.458	1.977	13879
X-RAY DIFFRACTION	r_angle_other_deg	1.416	3	22494
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.187	5	1318
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.459	25.553	407
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.612	15	1733
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	11.783	15	21
X-RAY DIFFRACTION	r_chiral_restr	0.084	0.2	1642
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	11528
X-RAY DIFFRACTION	r_gen_planes_other	0.007	0.02	2211
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	0.681	0.984	5172
X-RAY DIFFRACTION	r_mcbond_other	0.681	0.984	5171
X-RAY DIFFRACTION	r_mcangle_it	1.194	1.473	6457
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	0.813	1.088	5051
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	12429	0.09
1	2	B	12429	0.09
2	1	A	12333	0.1
2	2	C	12333	0.1
3	1	A	12384	0.09
3	2	D	12384	0.09
4	1	A	12472	0.1
4	2	E	12472	0.1
5	1	A	12496	0.09
5	2	F	12496	0.09
6	1	B	12276	0.1
6	2	C	12276	0.1
7	1	B	12186	0.1
7	2	D	12186	0.1
8	1	B	12247	0.1
8	2	E	12247	0.1
9	1	B	12282	0.09
9	2	F	12282	0.09
10	1	C	12248	0.1
10	2	D	12248	0.1
11	1	C	12412	0.08
11	2	E	12412	0.08
12	1	C	12322	0.1
12	2	F	12322	0.1
13	1	D	12304	0.1
13	2	E	12304	0.1
14	1	D	12525	0.09
14	2	F	12525	0.09
15	1	E	12449	0.1
15	2	F	12449	0.1

LS refinement shell

Resolution: 2.3→2.36 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.297	259	-
R_work	0.24	4497	-
obs	-	-	99.02 %

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	2.4543	2.2889	-2.6115	2.1584	-2.5487	3.3657	0.0186	0.1001	0.4151	0.0363	0.1447	0.3267	-0.1733	-0.4126	-0.1633	0.0979	0.1245	-0.0319	0.1967	-0.0994	0.227	31.4328	61.9574	46.957
2	1.8099	-0.6494	0.8304	3.4749	-4.7028	9.6435	-0.095	-0.0188	0.2238	-0.0065	-0.028	0.0975	-0.214	-0.2864	0.1229	0.0623	0.0336	-0.017	0.0554	-0.0481	0.0866	38.6361	57.3801	45.3139
3	1.5455	-0.0947	-0.2366	1.864	-0.9235	2.382	0.004	0.0075	0.1773	0.0789	-0.0299	0.009	-0.2617	-0.0336	0.0259	0.1037	0.0274	-0.027	0.009	-0.0066	0.0398	49.6713	64.0433	44.2614
4	2.2914	-0.1945	0.374	1.9643	-1.4739	4.1112	0.0326	0.0364	0.1652	-0.0675	-0.0648	-0.127	-0.2619	0.4091	0.0322	0.1	-0.0043	0.011	0.066	-0.0129	0.0322	57.0574	54.7058	40.5266
5	3.7013	1.0881	1.821	1.2067	0.1494	3.6309	0.0265	0.2599	-0.1084	-0.0236	-0.011	0.0178	0.028	-0.0518	-0.0155	0.0652	0.0266	0.0046	0.0755	-0.0394	0.034	46.7904	46.3543	34.8097
6	1.0656	0.188	-0.1743	0.7274	-0.1993	1.9483	0.0128	0.0905	-0.145	0.0029	-0.0217	-0	0.0628	-0.0547	0.0089	0.0382	0.0214	0.0058	0.0849	-0.0484	0.0486	45.3067	43.2011	38.339
7	0.7569	0.4441	0.0229	2.458	-0.9523	2.4462	-0.019	-0.0147	-0.0483	-0.3604	-0.0728	-0.1729	0.269	0.2901	0.0919	0.0796	0.0452	0.0655	0.0586	0.0545	0.1056	23.1057	14.9342	21.2624
8	1.6921	-0.0065	-1.0695	7.1528	-2.3022	3.1645	0.0093	-0.2241	0.0151	0.0268	-0.0739	-0.3644	0.2152	0.3991	0.0646	0.0356	0.0464	0.0053	0.1191	0.0441	0.117	29.2006	11.1589	32.1846
9	2.4355	-1.5011	-1.7376	3.0511	0.7247	2.9516	-0.1747	-0.4716	0.0822	0.2763	0.168	-0.2172	0.2219	0.5158	0.0067	0.0356	0.032	-0.0215	0.1652	0.0629	0.1001	24.2361	14.1073	38.5795
10	2.1616	1.3123	0.7046	1.2157	-0.548	2.5428	0.021	-0.0413	-0.0669	-0.082	0.0113	-0.0621	0.2431	-0.1734	-0.0323	0.0369	-0.0243	0.0159	0.0997	0.0722	0.1034	8.7131	14.4195	33.1221
11	14.2602	5.1461	2.9456	12.8018	12.5579	12.7146	-0.2918	-0.024	-0.3997	0.1811	-0.6272	0.8428	0.3935	-0.616	0.9191	0.8316	-0.0173	-0.1581	0.245	0.0192	0.2567	0.7165	1.7945	28.4844
12	1.8109	0.7146	-1.082	0.6859	-0.8105	2.1605	0.0202	-0.0547	0.0472	-0.0735	0.0552	0.0715	0.0803	-0.2188	-0.0754	0.0508	-0.0335	0.003	0.0928	0.0464	0.0593	6.8796	18.9681	30.5511
13	1.8027	-2.4584	2.0724	8.506	-2.9413	2.4748	0.0251	-0.112	-0.0809	0.0258	0.1259	0.3756	0.0863	-0.274	-0.151	0.0669	-0.085	0.0229	0.2443	0.0871	0.1145	-3.8304	27.8949	20.4593
14	1.5698	-0.3934	0.2518	1.636	-1.5371	2.9225	-0.1124	-0.1329	0.076	0.0055	0.1333	0.0925	0.0105	-0.2278	-0.0209	0.0351	0.0078	0.0287	0.0992	0.0449	0.0957	6.0402	37.1777	19.5533
15	3.1449	0.0722	0.5388	1.3353	-1.1113	2.5309	-0.0648	-0.1929	0.0614	0.0723	0.0662	0.0492	-0.2494	-0.1855	-0.0014	0.0381	0.0346	0.0252	0.0482	0.0205	0.0942	4.205	48.4329	13.4554
16	2.2981	-0.1683	-0.1445	1.74	-0.2306	3.7742	0.0176	-0.0272	0.1717	-0.1144	-0.0258	-0.1663	-0.0027	-0.0115	0.0081	0.0163	0.0168	0.0394	0.0273	0.0494	0.1172	17.724	39.7082	12.0333
17	3.8624	1.197	-1.0604	10.5937	0.6104	7.8284	-0.0953	0.7202	-0.021	-1.2906	0.2815	0.7444	0.0396	-0.2897	-0.1862	0.2695	-0.049	-0.055	0.1617	0.0257	0.1239	12.5451	24.656	-1.4859
18	0.0822	-0.435	0.0922	2.4348	-0.7652	1.297	0.0359	0.0289	0.0394	-0.3385	-0.1139	-0.233	0.3051	0.0109	0.078	0.1368	0.0084	0.0876	0.0779	0.0744	0.1373	19.0734	29.5696	10.4523
19	3.0232	-2.1603	0.3073	3.2624	0.4639	0.5254	-0.0038	0.1012	0.2789	-0.0929	0.0228	-0.2591	-0.0704	0.0851	-0.019	0.0166	-0.0207	0.0108	0.0296	-0.0041	0.0995	67.3933	40.4762	0.7336
20	12.6819	4.6872	-2.0595	5.2026	-2.2433	0.9685	0.0773	0.0954	-0.2775	0.131	-0.0631	0.0418	-0.0475	0.0324	-0.0142	0.0968	0.0242	0.0085	0.045	-0.0017	0.0127	58.0887	28.9368	3.6485
21	2.5994	-0.4485	-0.8646	1.2418	-0.5237	2.0123	0.0387	0.0454	0.0969	-0.1072	-0.0382	-0.0807	-0.0471	-0.0946	-0.0006	0.0266	0.0075	-0.0124	0.0093	0.0083	0.0428	49.6705	42.8672	0.4832
22	0.9152	1.1878	-0.1162	4.3833	-1.2064	2.8288	0.0239	0.0816	0.054	0.1118	0.1803	0.3859	-0.0661	-0.5392	-0.2042	0.0272	0.0282	-0.0005	0.1274	0.0178	0.0517	43.9127	37.3555	9.6022
23	3.2543	0.3882	1.4309	1.4676	0.5923	1.6438	-0.1118	-0.2251	0.2586	0.1538	0.0737	0.0086	-0.0051	-0.0348	0.0381	0.0492	0.0366	-0.0113	0.0545	-0.0288	0.0285	54.5408	38.8199	19.7163
24	0.7973	-0.3222	-0.1778	2.033	0.342	0.9031	-0.0333	-0.112	0.0122	0.1846	0.0663	0.0604	0.1371	-0.0431	-0.033	0.046	0.0217	-0.0179	0.0593	-0.0255	0.0253	55.8922	34.1482	20.1062
25	1.0361	2.5168	0.1869	7.1153	-0.3814	1.0666	-0.1233	0.1234	0.0115	-0.6573	0.1342	0.1354	0.1575	0.0564	-0.011	0.2029	0.04	-0.092	0.1388	0.0035	0.0583	28.9585	57.9696	-26.9006
26	7.7616	1.2984	4.0314	2.0085	0.7357	3.2191	0.2194	-0.1083	0.0102	-0.0903	-0.1074	0.1293	0.0846	-0.1883	-0.112	0.0899	0.011	-0.0245	0.0484	0.0023	0.0275	30.2223	54.1152	-17.7142
27	1.4669	0.239	0.169	1.1529	-0.7447	1.6326	-0.0353	0.0917	-0.1544	-0.2793	0.0917	0.1213	0.2812	-0.0274	-0.0563	0.1196	-0.0203	-0.0532	0.0234	-0.0136	0.0747	30.7281	40.667	-15.6316
28	2.786	-1.2483	0.276	1.9361	-0.4616	0.6846	0.0177	-0.0186	-0.0563	-0.0233	0.0865	0.1972	0.1083	-0.0877	-0.1042	0.023	-0.0186	-0.0142	0.02	0.0162	0.0669	25.9978	49.6709	-3.6558
29	11.3261	2.9366	3.1289	1.9411	1.6535	3.1243	-0.1879	-0.4593	0.403	0.0149	0.0647	0.3353	-0.1946	-0.4514	0.1231	0.0949	0.0388	0.0297	0.1862	0.0525	0.1189	16.7962	58.08	0.2257
30	0.9841	-0.0526	-0.6928	1.0262	0.1181	0.4967	-0.0638	0.0339	0.1136	-0.0812	0.1582	0.0656	0.0424	-0.0145	-0.0944	0.0475	-0.0201	-0.0523	0.0371	0.0412	0.111	27.7809	56.9337	-5.8374
31	1.1151	0.8234	-1.0295	0.9414	-1.508	2.6325	-0.1278	0.0267	-0.1668	-0.2652	0.1015	-0.0582	0.496	-0.2288	0.0264	0.1436	-0.0433	-0.0009	0.1114	-0.0877	0.1541	34.993	31.1494	48.086
32	4.7137	4.5478	-2.0645	10.7709	-12.0149	23.8185	-0.0066	0.1956	-0.3805	-0.2439	-0.236	-0.4733	0.1949	0.7276	0.2426	0.0163	0.0092	0.0005	0.0641	-0.0451	0.119	47.6742	40.3579	59.7175
33	1.6768	0.2188	-0.7416	2.3378	0.5567	3.7015	-0.1017	-0.119	-0.2559	0.078	0.0677	-0.0794	0.4041	-0.0091	0.0339	0.0644	0.0016	0.0034	0.038	0.0032	0.0976	36.9699	27.1435	62.7576
34	13.465	0.7947	2.4187	3.803	4.4722	21.4875	-0.2521	0.0079	-0.5017	0.2136	0.362	-0.8437	0.7845	0.9373	-0.1099	0.1204	-0.0029	-0.0053	0.1323	-0.0279	0.2563	45.4825	24.0646	63.4821
35	2.1237	0.7806	0.6467	2.231	-0.1084	0.3414	0.046	-0.2882	-0.0544	0.1617	-0.0495	0.0572	0.0253	-0.1473	0.0035	0.0421	0.007	0.0245	0.1397	0.0019	0.0589	32.2131	38.2637	70.0055
36	1.8121	0.1561	-0.5419	0.8543	-0.6132	0.7525	0.0284	0.1211	0.0311	0.0508	-0.0298	0.0143	-0.0296	-0.1153	0.0014	0.0208	0.0181	-0.0044	0.1306	-0.0452	0.0285	28.0741	47.2016	59.4294

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	7 - 33
2	X-RAY DIFFRACTION	2	A	34 - 53
3	X-RAY DIFFRACTION	3	A	54 - 117
4	X-RAY DIFFRACTION	4	A	118 - 136
5	X-RAY DIFFRACTION	5	A	137 - 179
6	X-RAY DIFFRACTION	6	A	180 - 218
7	X-RAY DIFFRACTION	6	A	301
8	X-RAY DIFFRACTION	7	B	7 - 71
9	X-RAY DIFFRACTION	8	B	72 - 102
10	X-RAY DIFFRACTION	9	B	103 - 136
11	X-RAY DIFFRACTION	10	B	137 - 174
12	X-RAY DIFFRACTION	11	B	175 - 183
13	X-RAY DIFFRACTION	12	B	184 - 218
14	X-RAY DIFFRACTION	12	B	301
15	X-RAY DIFFRACTION	13	C	7 - 32
16	X-RAY DIFFRACTION	14	C	33 - 84
17	X-RAY DIFFRACTION	15	C	85 - 125
18	X-RAY DIFFRACTION	16	C	126 - 163
19	X-RAY DIFFRACTION	17	C	164 - 183
20	X-RAY DIFFRACTION	18	C	184 - 218
21	X-RAY DIFFRACTION	18	C	301
22	X-RAY DIFFRACTION	19	D	7 - 43
23	X-RAY DIFFRACTION	20	D	44 - 57
24	X-RAY DIFFRACTION	21	D	58 - 121
25	X-RAY DIFFRACTION	22	D	122 - 137
26	X-RAY DIFFRACTION	23	D	138 - 179
27	X-RAY DIFFRACTION	24	D	180 - 218
28	X-RAY DIFFRACTION	24	D	301
29	X-RAY DIFFRACTION	25	E	6 - 32
30	X-RAY DIFFRACTION	26	E	33 - 55
31	X-RAY DIFFRACTION	27	E	56 - 123
32	X-RAY DIFFRACTION	28	E	124 - 172
33	X-RAY DIFFRACTION	29	E	173 - 199
34	X-RAY DIFFRACTION	30	E	200 - 218
35	X-RAY DIFFRACTION	30	E	301
36	X-RAY DIFFRACTION	31	F	7 - 52
37	X-RAY DIFFRACTION	32	F	53 - 59
38	X-RAY DIFFRACTION	33	F	60 - 104
39	X-RAY DIFFRACTION	34	F	105 - 110
40	X-RAY DIFFRACTION	35	F	111 - 151
41	X-RAY DIFFRACTION	36	F	152 - 218
42	X-RAY DIFFRACTION	36	F	301

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