PDB-6erd: Crystal structure of a putative acetyltransferase from Bacillus c...

ID or keywords:

Entry

Database: PDB / ID: 6erd

Title

Crystal structure of a putative acetyltransferase from Bacillus cereus species.

Components

(Aminoglycoside N6'-acetyltransferase) x 2

Keywords

TRANSFERASE / Acetyltransferase Bacillus cereus Unidentified acetyl acceptor

Function / homology

aminoglycoside 6'-N-acetyltransferase activity / aminoglycoside 6'-N-acetyltransferase / Acetyltransferase (GNAT) domain / N-acetyltransferase activity / Gcn5-related N-acetyltransferase (GNAT) domain profile. / GNAT domain / Acyl-CoA N-acyltransferase / metal ion binding / Aminoglycoside N6'-acetyltransferase

Function and homology information

Biological species

Bacillus cereus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MAD / Resolution: 2 Å

Authors

Silvestre, H.L. / Bolanos-Garcia, V.M. / Asensio, J.L. / Blundell, T.L. / Bastida, A.

Citation

Journal: Int.J.Biol.Macromol. / Year: 2024
Title: Functional and structural characterisation of RimL from Bacillus cereus, a new N alpha-acetyltransferase of ribosomal proteins that was wrongly assigned as an aminoglycosyltransferase.
Authors: Leonardo Silvestre, H. / Asensio, J.L. / Blundell, T.L. / Bastida, A. / Bolanos-Garcia, V.M.

History

Deposition	Oct 18, 2017	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 26, 2018	Provider: repository / Type: Initial release
Revision 1.1	Mar 6, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / citation_author / database_2 / struct_ncs_dom_lim Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _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
Revision 1.2	Nov 13, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6erd.cif.gz	304.1 KB	Display	PDBx/mmCIF format
PDB format	pdb6erd.ent.gz	248.6 KB	Display	PDB format
PDBx/mmJSON format	6erd.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	6erd_validation.pdf.gz	491 KB	Display	wwPDB validaton report
Full document	6erd_full_validation.pdf.gz	498.8 KB	Display
Data in XML	6erd_validation.xml.gz	33.3 KB	Display
Data in CIF	6erd_validation.cif.gz	47.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/er/6erd ftp://data.pdbj.org/pub/pdb/validation_reports/er/6erd	HTTPS FTP

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Related structure data

Related structure data	8q6uC C: citing same article (ref.)
Similar structure data	2x1u-d 3t7a-d 7agm-d 2fyc-1 2ggo-d 2gvy-1 1pzy-1 2vel-d 4y0k-d 6vtg-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) 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	#146 - Feb 2012 Aminoglycoside Antibiotics similarity (3) #97 - Jan 2008 Circadian Clock Proteins similarity (3)

Deposited unit

A: Aminoglycoside N6'-acetyltransferase

B: Aminoglycoside N6'-acetyltransferase

C: Aminoglycoside N6'-acetyltransferase

D: Aminoglycoside N6'-acetyltransferase

hetero molecules

99 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Aminoglycoside N6'-acetyltransferase

B: Aminoglycoside N6'-acetyltransferase

hetero molecules

defined by author
Evidence: gel filtration
49.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Aminoglycoside N6'-acetyltransferase

D: Aminoglycoside N6'-acetyltransferase

hetero molecules

defined by author
Evidence: gel filtration
49.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	68.520, 84.170, 72.080
Angle α, β, γ (deg.)	90.00, 98.49, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
1	2	A
2	2	C
1	3	A
2	3	D
1	4	B
2	4	C
1	5	B
2	5	D
1	6	C
2	6	D

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	VAL	VAL	LYS	LYS	A	A	43 - 211	43 - 211
2	1	VAL	VAL	LYS	LYS	B	B	43 - 211	43 - 211
1	2	LEU	LEU	TRP	TRP	A	A	42 - 209	42 - 209
2	2	LEU	LEU	TRP	TRP	C	C	42 - 209	42 - 209
1	3	LEU	LEU	LYS	LYS	A	A	42 - 211	42 - 211
2	3	LEU	LEU	LYS	LYS	D	D	42 - 211	42 - 211
1	4	VAL	VAL	LYS	LYS	B	B	43 - 210	43 - 210
2	4	VAL	VAL	LYS	LYS	C	C	43 - 210	43 - 210
1	5	VAL	VAL	LYS	LYS	B	B	43 - 211	43 - 211
2	5	VAL	VAL	LYS	LYS	D	D	43 - 211	43 - 211
1	6	LEU	LEU	LYS	LYS	C	C	42 - 210	42 - 210
2	6	LEU	LEU	LYS	LYS	D	D	42 - 210	42 - 210

NCS ensembles :

ID
1
2
3
4
5
6

#1: Protein	Aminoglycoside N6'-acetyltransferase Mass: 24577.670 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus cereus (bacteria) Strain: ATCC 14579 / DSM 31 / JCM 2152 / NBRC 15305 / NCIMB 9373 / NRRL B-3711 Gene: BC_2494 / Production host: Escherichia coli BL21 (bacteria) References: UniProt: Q81D84, aminoglycoside 6'-N-acetyltransferase
#2: Protein	Aminoglycoside N6'-acetyltransferase Mass: 24501.553 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus cereus (bacteria) Strain: ATCC 14579 / DSM 31 / JCM 2152 / NBRC 15305 / NCIMB 9373 / NRRL B-3711 Gene: BC_2494 / Production host: Escherichia coli BL21 (bacteria) References: UniProt: Q81D84, aminoglycoside 6'-N-acetyltransferase
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 527 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.11 Å³/Da / Density % sol: 41.83 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / Details: 30%PEG 6000 100mM Hepes pH7.0 1M LiCl 10 mM BME

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I02 / Wavelength: 0.9795 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Sep 7, 2010
Radiation	Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 1.92→83.97 Å / Num. obs: 60997 / % possible obs: 100 % / Redundancy: 7.5 % / R_merge(I) obs: 0.09 / R_pim(I) all: 0.053 / R_rim(I) all: 0.104 / Net I/σ(I): 15.5
Reflection shell	Resolution: 1.92→1.97 Å / Redundancy: 7.5 % / R_merge(I) obs: 0.716 / Mean I/σ(I) obs: 2.9 / Num. unique all: 4505 / R_pim(I) all: 0.425 / R_rim(I) all: 0.834 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0158	refinement
xia2		data reduction
SCALA		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MAD / Resolution: 2→44.97 Å / Cor.coef. F_o:F_c: 0.961 / Cor.coef. F_o:F_c free: 0.942 / SU B: 7.354 / SU ML: 0.103 / Cross valid method: THROUGHOUT / ESU R: 0.159 / ESU R Free: 0.141 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20103	2770	5.1 %	RANDOM
R_work	0.16383	-	-	-
obs	0.1657	51832	99.73 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 28.07 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.04 Å²	-0 Å²	0.17 Å²
2-	-	-0.09 Å²	-0 Å²
3-	-	-	0.07 Å²

Refinement step

Cycle: 1 / Resolution: 2→44.97 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5426	0	51	531	6008

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.022	0.019	5744
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	5429
X-RAY DIFFRACTION	r_angle_refined_deg	2.099	1.958	7747
X-RAY DIFFRACTION	r_angle_other_deg	1.117	3	12639
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.693	5	703
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	41.538	25.019	265
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.623	15	1046
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.29	15	20
X-RAY DIFFRACTION	r_chiral_restr	0.146	0.2	857
X-RAY DIFFRACTION	r_gen_planes_refined	0.011	0.02	6271
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1181
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	1.874	1.839	2731
X-RAY DIFFRACTION	r_mcbond_other	1.868	1.837	2730
X-RAY DIFFRACTION	r_mcangle_it	3.007	2.729	3431
X-RAY DIFFRACTION	r_mcangle_other	3.009	2.731	3432
X-RAY DIFFRACTION	r_scbond_it	2.674	2.194	3013
X-RAY DIFFRACTION	r_scbond_other	2.67	2.194	3013
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	4.257	3.145	4307
X-RAY DIFFRACTION	r_long_range_B_refined	6.45	22.071	6492
X-RAY DIFFRACTION	r_long_range_B_other	6.248	21.549	6387
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	10710	0.1
1	2	B	10710	0.1
2	1	A	11054	0.07
2	2	C	11054	0.07
3	1	A	10840	0.12
3	2	D	10840	0.12
4	1	B	10400	0.1
4	2	C	10400	0.1
5	1	B	10574	0.08
5	2	D	10574	0.08
6	1	C	10596	0.11
6	2	D	10596	0.11

LS refinement shell

Resolution: 2→2.052 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.317	194	-
R_work	0.257	3819	-
obs	-	-	99.93 %

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	8.713	-1.1613	2.9257	0.9534	0.4913	2.2935	-0.1617	-0.2599	-0.0097	0.1186	0.1119	-0.0079	-0.1485	0.1328	0.0497	0.1407	-0.0548	-0.0357	0.1133	-0.0016	0.0541	42.7779	11.0516	12.4269
2	0.8055	0.4506	-1.1365	1.7511	2.8476	10.4839	0.0662	0.1512	0.0789	-0.1583	0.047	-0.0465	-0.5541	-0.2082	-0.1132	0.0732	0.0162	0.0069	0.0666	0.0294	0.0765	30.361	10.6808	-0.999
3	0.6737	0.0937	-0.8126	0.8216	-0.3918	1.0884	-0.0089	0.0439	0.036	-0.0078	0.0516	0.0371	0.0173	-0.0407	-0.0426	0.0572	0.001	-0.0076	0.0804	0.0082	0.0451	29.0025	-4.563	-0.6641
4	5.9058	-5.6928	2.9695	10.6045	2.2196	6.561	-0.0157	-0.0375	-0.0054	-0.2297	-0.0357	0.0873	-0.1795	-0.1024	0.0514	0.1939	-0.0384	-0.0558	0.0729	0.0376	0.0276	21.4218	3.3905	-3.8835
5	2.2683	0.6495	-0.9218	0.2396	-0.0398	2.7698	0.073	-0.0836	0.041	0.0125	0.0182	0.0099	-0.2506	-0.1659	-0.0912	0.0726	0.0458	-0.0022	0.1126	0.0089	0.0337	26.8279	8.4772	5.4142
6	6.1385	0.8821	2.1657	1.0341	-0.8138	13.8032	0.1224	0.0118	0.0235	-0.0604	0.049	-0.226	-0.1671	0.3391	-0.1714	0.0388	-0.0386	0.0264	0.0667	-0.0349	0.0867	46.243	10.4278	4.2709
7	4.9618	0.0383	-4.2696	0.3665	0.5162	4.5002	0.0379	0.0194	0.0397	0.0124	0.0012	-0.0056	-0.0285	-0.0107	-0.0391	0.0759	0.0181	-0.0193	0.0332	0.0189	0.0423	25.0731	6.5118	13.6757
8	6.0209	-1.5526	-3.6397	0.9309	0.9538	2.2012	-0.0794	0.012	0.0665	0.0384	0.1236	-0.0738	0.0547	-0.003	-0.0442	0.067	0.0186	-0.0272	0.0626	0.0124	0.0532	29.6429	-0.003	11.0216
9	2.2077	2.9397	1.3428	4.015	1.7734	0.84	-0.4638	0.0186	0.3604	-0.6975	0.1715	0.3569	-0.2922	-0.0291	0.2923	0.2485	0.0211	0.0369	0.3738	-0.1268	0.3827	45.8367	-0.1908	6.5133
10	2.55	-0.0485	-1.3229	0.112	0.1309	2.3771	0.1225	-0.1494	-0.0206	0.0397	0.0132	-0.0951	0.0225	0.1756	-0.1357	0.0551	0.0066	-0.0435	0.0555	-0.0153	0.0852	31.6472	6.5114	18.7897
11	1.0523	1.2221	0.6135	2.9184	0.9883	1.8894	-0.1247	0.1377	-0.1448	-0.1146	0.2264	-0.3378	-0.0795	0.2439	-0.1017	0.0495	0.0061	-0.0179	0.0687	-0.0173	0.114	33.6859	-9.71	16.5455
12	3.2364	2.3427	1.3688	2.5379	1.2654	1.0221	-0.0085	0.0324	-0.0739	0.1334	0.0394	-0.073	0.0837	0.0979	-0.0309	0.0594	0.0146	-0.0392	0.0558	0.0151	0.0557	27.8767	-9.2523	21.5573
13	1.3225	-1.4377	-1.6815	5.6146	1.5738	9.3543	-0.0392	0.0613	-0.0164	-0.218	0.0666	-0.1704	0.3149	-0.0235	-0.0274	0.074	0.0066	-0.0178	0.0348	-0.0209	0.0399	21.414	-18.744	6.2805
14	2.4133	2.098	1.8017	1.8327	1.5548	1.3746	0.0134	-0.1256	0.1544	0.0104	-0.1448	0.1434	0.0211	-0.0305	0.1314	0.1078	0.0003	-0.0413	0.1541	0.0194	0.1079	26.6392	-5.3371	21.5151
15	6.1653	3.5217	0.2211	3.4948	-3.9982	11.4777	-0.0804	-0.2103	-0.1926	0.1154	-0.2722	-0.2405	-0.4469	0.4113	0.3527	0.0773	-0.0093	-0.057	0.0834	0.0114	0.0527	32.4727	8.1364	29.3225
16	1.7302	-2.5494	1.2787	8.1702	-4.5554	2.5619	0.0082	0.1147	-0.231	-0.1485	0.2017	0.4124	0.086	-0.1393	-0.2099	0.0651	-0.0162	-0.0365	0.0541	-0.0024	0.1032	-8.4249	-15.0321	17.9664
17	2.5779	1.9896	3.9569	3.2388	1.7791	7.0286	-0.0182	-0.0924	0.1271	-0.0263	0.04	0.3788	-0.0245	-0.2211	-0.0219	0.0198	0.0164	0.0218	0.0683	-0.0018	0.1133	-8.5408	0.1618	20.419
18	3.2903	-0.5751	0.2764	1.595	-0.0215	1.8876	0.0986	-0.1352	0.0387	0.0815	-0.1127	0.2721	-0.0679	0.0141	0.0141	0.0538	-0.0151	0.0009	0.0392	-0.0121	0.0709	1.6425	2.9713	23.7553
19	4.597	0.0427	-1.0103	2.4354	2.887	7.6014	0.0624	0.1271	0.0754	-0.0854	-0.0041	-0.0206	-0.1301	-0.1848	-0.0583	0.0415	0.0198	-0.0196	0.0281	0.0132	0.0531	-3.7941	4.7494	13.0141
20	0.2229	0.726	-0.3126	2.4365	-1.0526	0.4558	0.0335	0.0104	0.0629	-0.017	0.0458	0.2269	0.009	-0.0188	-0.0794	0.0951	0.0094	-0.0362	0.0777	0.0054	0.0816	-2.8835	-7.2901	12.6802
21	5.3962	-6.5111	-1.5542	8.1607	0.5102	6.6843	-0.1422	-0.0475	-0.2176	0.1179	0.0715	0.2774	0.3302	-0.122	0.0707	0.042	-0.0472	0.0147	0.0752	-0.007	0.1068	-16.0378	-16.6745	23.3651
22	6.4044	-0.0738	-4.2192	1.0284	0.4986	3.6527	0.0898	-0.0272	0.0297	0.0224	-0.0544	0.0325	0.151	0.0425	-0.0354	0.0781	-0.0079	-0.0343	0.0433	0.0211	0.0464	0.0408	-10.1953	16.7673
23	4.9648	-0.9555	-2.6758	0.4689	0.6484	1.5124	0.0344	-0.0015	0.0325	0.0188	-0.0407	0.0374	0.0152	-0.0177	0.0063	0.0832	0.0041	-0.0221	0.0389	0.0131	0.055	6.9566	-11.1296	15.6792
24	33.3868	-0.2876	69.0993	302.1981	217.3719	300.2269	-0.3273	1.2252	-0.3202	2.0156	2.7331	-2.4118	0.776	4.5145	-2.4058	0.0189	0.0156	-0.0045	0.1089	0.0022	0.0555	-4.1987	-18.9313	31.228
25	1.878	-0.7936	-2.9669	1.8589	3.6657	8.642	0.0245	-0.1394	-0.1974	0.117	-0.0923	-0.0326	0.0721	0.001	0.0678	0.0829	-0.0218	0.0122	0.0573	0.0339	0.0804	-0.1142	-18.8675	21.7812
26	9.6133	0.1344	-0.1891	2.5774	-4.353	7.3548	-0.1955	0.3022	-0.0878	-0.0181	0.1798	-0.0094	0.0431	-0.2949	0.0157	0.0769	0.0012	-0.0092	0.0338	-0.0132	0.0543	5.5736	-21.3171	10.3929
27	0.2028	0.1192	-0.1871	3.3237	1.9133	2.7138	0.1169	-0.0141	-0.037	0.1038	-0.1528	0.1422	-0.045	-0.1562	0.0359	0.0699	-0.0047	-0.0217	0.0544	0.0124	0.0435	9.9535	-12.11	27.1766
28	1.1921	1.328	-0.0599	1.8961	0.3895	0.8383	0.0951	-0.0478	-0.0986	0.1192	-0.0588	-0.1039	0.0682	0.1392	-0.0364	0.0893	0.0082	-0.0551	0.0743	0.0052	0.0539	15.0598	-10.5566	27.4231
29	8.5989	0.5397	0.405	10.7703	3.1596	6.0294	-0.0438	-0.1373	0.4348	-0.0303	0.1259	0.0551	-0.3241	-0.2234	-0.0821	0.0969	0.0247	-0.0086	0.0177	-0.0022	0.0284	13.6067	7.8228	30.7369
30	0.2465	0.9031	0.4808	3.6505	1.8452	1.091	0.0165	-0.0443	-0.0153	-0.0031	-0.0384	0.0981	0.0355	0.0315	0.0219	0.0883	-0.0065	-0.0181	0.1115	0.0617	0.088	11.9344	-17.2108	22.677
31	7.3412	-1.9133	-4.9478	0.5553	1.3566	4.7011	0.0145	0.0494	-0.105	0.0273	0.0397	0.0012	0.072	0.106	-0.0541	0.0466	0.0201	-0.0213	0.0588	-0.0263	0.0585	3.9001	-24.5351	-8.8815
32	1.5367	2.861	0.4947	5.9592	1.1971	2.2391	0.0603	0.0488	-0.0302	0.1392	0.0913	-0.0492	0.1068	-0.1438	-0.1516	0.0326	0.0076	-0.0458	0.0774	0.0026	0.0718	-2.2553	-16.607	3.6148
33	8.486	1.5956	-0.0053	0.9162	0.8345	10.4798	0.0304	-0.0416	0.3418	0.0081	-0.0742	0.0957	0.0312	0.0047	0.0438	0.0296	-0.0011	-0.033	0.0199	-0.0124	0.0617	-5.0249	-3.0093	-2.5947
34	1.1579	-0.8436	0.3164	0.6714	-0.7342	4.6401	0.0313	-0.1403	-0.0598	-0.0111	0.1098	0.0594	-0.0924	-0.0028	-0.1411	0.0178	-0.0094	-0.0306	0.0821	0.0023	0.0789	-9.1742	-8.6864	-0.2549
35	2.9462	0.9318	-1.8526	11.0034	7.7298	7.6229	-0.0312	0.0475	0.0294	0.3964	-0.1088	0.2249	0.3322	-0.1213	0.1399	0.0308	-0.0226	-0.0126	0.0757	0.0122	0.0441	-12.8154	-16.8487	3.8058
36	1.9559	-1.8664	1.9541	2.1232	-1.2756	2.9714	0.0859	-0.1391	0.0143	-0.0216	0.023	-0.0743	0.2068	-0.3273	-0.1089	0.0616	-0.0645	-0.0356	0.0826	0.0217	0.067	-11.1527	-21.7755	-5.852
37	7.0152	-0.6137	-0.7565	1.2597	0.8787	2.0737	-0.012	-0.0087	-0.1617	0.1161	0.0123	0.0328	0.0518	0.1449	-0.0003	0.0358	0.0104	-0.0227	0.0586	-0.0194	0.0532	7.0221	-23.374	-5.6952
38	3.4288	0.2696	2.453	0.2309	0.5734	2.4585	0.0444	-0.0445	-0.0279	-0.0065	0.0139	-0.0202	0.041	0.0108	-0.0583	0.0685	-0.0063	-0.0211	0.043	0.0086	0.0722	-5.9104	-18.1922	-11.876
39	0.0049	-0.0083	-0.0043	0.1553	0.0615	0.0246	-0.0015	-0.0282	0.0149	-0.1359	0.084	-0.2057	-0.0533	0.0405	-0.0825	0.1878	-0.112	0.1385	0.2818	-0.0833	0.2979	8.4531	-12.0426	-9.3587
40	6.3882	4.4332	3.6216	6.7377	2.428	2.0578	-0.0938	0.1828	-0.1095	-0.0306	0.1641	-0.1366	-0.067	0.1038	-0.0704	0.063	-0.0068	0.041	0.0415	-0.0245	0.0953	2.1486	-19.315	-16.5197
41	1.0812	0.9702	0.1017	2.9715	1.1715	0.5748	0.0461	-0.0174	-0.032	-0.0097	0.0271	-0.2145	-0.005	0.0255	-0.0732	0.0651	0.0038	0.0099	0.0386	0.0092	0.0842	-4.6369	-12.5542	-19.3668
42	1.3039	-0.6774	-0.8738	0.8881	0.9161	0.987	0.0292	-0.0659	0.0427	-0.175	0.0589	-0.1035	-0.1478	0.0632	-0.0882	0.0948	-0.0102	0.0162	0.0529	0.0041	0.0831	-6.9648	-4.0554	-20.5402
43	3.9814	2.8008	2.8782	7.4998	0.6258	10.0136	-0.0331	-0.2555	0.181	0.4228	-0.0202	0.0336	-0.3781	-0.1229	0.0533	0.0643	-0.0032	-0.0133	0.0393	-0.0284	0.0703	-12.7874	6.4027	-6.0126
44	0.8762	-1.0425	-1.2701	1.2562	1.4936	1.8918	0.0173	-0.0096	-0.003	-0.054	-0.0298	0.02	-0.0357	0.089	0.0126	0.0857	0.014	-0.0171	0.1179	0.0005	0.1038	-7.7041	-7.262	-20.5201
45	4.7132	-4.6426	3.8774	4.5928	-3.51	8.5076	0.2676	0.0932	-0.0273	-0.2702	-0.0802	0.0118	0.2243	0.3815	-0.1873	0.0549	0.0187	0.0365	0.0601	-0.008	0.0451	-2.8605	-20.7932	-28.6666
46	1.9922	-0.148	1.3268	7.1915	-6.4068	9.3783	-0.1097	-0.092	0.2216	0.052	0.0906	0.1811	-0.2254	-0.023	0.0191	0.0673	0.0015	-0.002	0.0102	-0.0115	0.0732	-42.753	3.5192	-18.28
47	3.3401	-0.8089	-1.173	4.2821	1.6012	3.0128	0.0737	0.0387	-0.2008	0.0596	-0.1395	0.2207	0.1454	-0.1773	0.0658	0.0369	-0.0212	-0.0324	0.0637	-0.0108	0.0598	-43.8548	-12.151	-18.7632
48	9.4289	2.6771	-0.5659	7.4956	4.2185	3.0071	0.0628	0.4606	-0.239	-0.4904	-0.0733	0.0376	-0.1665	-0.1444	0.0105	0.2627	0.039	-0.1051	0.0469	-0.0261	0.0489	-33.9572	-17.0719	-29.9894
49	3.2114	-0.2195	0.7056	2.365	-0.1582	0.1733	0.027	0.0666	0.0614	-0.1362	-0.0773	0.1556	0.0275	0.0202	0.0503	0.1126	0.0042	-0.0014	0.0438	-0.0063	0.1302	-32.7088	-16.7224	-22.7401
50	5.1556	-0.5395	2.7493	9.1313	7.6229	8.3715	0.0405	-0.0362	-0.1881	0.3724	-0.0977	0.1925	0.3146	-0.1203	0.0572	0.1321	0.0214	-0.0074	0.0296	0.0117	0.0457	-38.1684	-18.1245	-13.1299
51	0.9563	-0.8163	0.8786	1.0513	-0.1217	2.0802	0.0139	0.0449	-0.0224	0.067	-0.074	0.0347	0.0393	-0.0511	0.0602	0.0926	0.0022	-0.0148	0.067	0.0019	0.0472	-37.1411	-6.1439	-12.7566
52	10.3261	-2.8111	1.3532	4.9831	-0.088	0.9355	0.0831	0.6045	0.3435	-0.2121	-0.1901	0.3348	0.0168	0.0081	0.1069	0.0277	0.0105	-0.029	0.0794	0.0251	0.073	-47.3011	0.497	-22.9255
53	3.701	1.2012	2.8803	0.9819	0.8761	2.5795	-0.0238	0.008	-0.0514	-0.0358	0.0324	-0.086	-0.1164	-0.0427	-0.0086	0.0615	0.0042	-0.0013	0.0473	-0.0121	0.0249	-28.1795	-2.608	-15.3309
54	9.939	2.137	-1.279	1.4512	0.2161	1.2818	0.1628	0.6742	0.1849	-0.1453	-0.1345	-0.0242	0.0996	-0.0576	-0.0283	0.1444	0.067	0.0125	0.1794	0.0362	0.0195	-41.7469	1.6333	-33.8159
55	2.8014	0.2443	2.8042	0.1365	0.7597	5.2643	-0.0547	0.1238	0.1246	-0.0511	-0.0166	-0.0143	-0.1912	-0.0425	0.0713	0.1166	-0.0064	0.0013	0.0544	0.0125	0.0559	-33.6872	5.9821	-21.129
56	0.1912	-0.2289	0.2856	0.7364	0.3344	1.4343	0.0236	-0.0082	-0.0358	-0.0498	0.0442	0.0427	0.0066	0.0075	-0.0678	0.0716	-0.0198	-0.0005	0.0688	0.0066	0.0405	-24.9468	-0.04	-22.4032
57	4.6901	-2.2763	1.0293	4.3856	0.5321	2.009	0.0506	0.2386	0.0971	-0.1153	-0.1733	-0.0559	-0.1225	0.0505	0.1227	0.0681	-0.0255	0.0153	0.0439	0.0035	0.0213	-21.839	2.0945	-27.7404
58	6.2072	0.7338	0.5027	0.3593	0.7942	2.1762	0.0136	-0.0714	-0.0929	-0.0405	-0.0396	0.0073	0.0442	-0.0482	0.026	0.1723	0.0302	-0.0166	0.0332	-0.0132	0.0452	-19.2741	-18.0198	-29.7288
59	0.9076	-1.2478	-0.6057	6.9189	3.7766	2.1185	0.0543	0.1303	0.0777	0.0568	-0.0293	-0.088	0.0073	-0.0212	-0.025	0.0754	-0.0062	-0.0045	0.056	0.0213	0.0438	-19.6662	1.529	-22.7183
60	8.7846	1.6118	-2.2837	3.0266	0.9522	5.5946	-0.157	0.0989	0.6393	-0.1395	0.1133	0.1574	-0.3096	-0.275	0.0437	0.0924	0.0113	-0.0168	0.0386	0.0167	0.0913	-26.6877	13.2916	-20.155

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	41 - 46
2	X-RAY DIFFRACTION	2	A	47 - 53
3	X-RAY DIFFRACTION	3	A	54 - 80
4	X-RAY DIFFRACTION	4	A	81 - 86
5	X-RAY DIFFRACTION	5	A	87 - 99
6	X-RAY DIFFRACTION	6	A	100 - 105
7	X-RAY DIFFRACTION	7	A	106 - 121
8	X-RAY DIFFRACTION	8	A	122 - 129
9	X-RAY DIFFRACTION	9	A	130 - 137
10	X-RAY DIFFRACTION	10	A	138 - 162
11	X-RAY DIFFRACTION	11	A	163 - 176
12	X-RAY DIFFRACTION	12	A	177 - 189
13	X-RAY DIFFRACTION	13	A	190 - 196
14	X-RAY DIFFRACTION	14	A	197 - 207
15	X-RAY DIFFRACTION	15	A	208 - 211
16	X-RAY DIFFRACTION	16	B	43 - 49
17	X-RAY DIFFRACTION	17	B	50 - 64
18	X-RAY DIFFRACTION	18	B	65 - 80
19	X-RAY DIFFRACTION	19	B	81 - 86
20	X-RAY DIFFRACTION	20	B	87 - 99
21	X-RAY DIFFRACTION	21	B	100 - 105
22	X-RAY DIFFRACTION	22	B	106 - 116
23	X-RAY DIFFRACTION	23	B	117 - 129
24	X-RAY DIFFRACTION	24	B	130 - 138
25	X-RAY DIFFRACTION	25	B	139 - 151
26	X-RAY DIFFRACTION	26	B	152 - 157
27	X-RAY DIFFRACTION	27	B	158 - 176
28	X-RAY DIFFRACTION	28	B	177 - 190
29	X-RAY DIFFRACTION	29	B	191 - 196
30	X-RAY DIFFRACTION	30	B	197 - 211
31	X-RAY DIFFRACTION	31	C	41 - 49
32	X-RAY DIFFRACTION	32	C	50 - 62
33	X-RAY DIFFRACTION	33	C	63 - 69
34	X-RAY DIFFRACTION	34	C	70 - 80
35	X-RAY DIFFRACTION	35	C	81 - 86
36	X-RAY DIFFRACTION	36	C	87 - 96
37	X-RAY DIFFRACTION	37	C	97 - 102
38	X-RAY DIFFRACTION	38	C	103 - 129
39	X-RAY DIFFRACTION	39	C	130 - 138
40	X-RAY DIFFRACTION	40	C	139 - 151
41	X-RAY DIFFRACTION	41	C	152 - 176
42	X-RAY DIFFRACTION	42	C	177 - 190
43	X-RAY DIFFRACTION	43	C	191 - 196
44	X-RAY DIFFRACTION	44	C	197 - 206
45	X-RAY DIFFRACTION	45	C	207 - 210
46	X-RAY DIFFRACTION	46	D	43 - 48
47	X-RAY DIFFRACTION	47	D	49 - 61
48	X-RAY DIFFRACTION	48	D	62 - 66
49	X-RAY DIFFRACTION	49	D	67 - 80
50	X-RAY DIFFRACTION	50	D	81 - 86
51	X-RAY DIFFRACTION	51	D	87 - 99
52	X-RAY DIFFRACTION	52	D	100 - 109
53	X-RAY DIFFRACTION	53	D	110 - 130
54	X-RAY DIFFRACTION	54	D	131 - 137
55	X-RAY DIFFRACTION	55	D	138 - 153
56	X-RAY DIFFRACTION	56	D	154 - 173
57	X-RAY DIFFRACTION	57	D	174 - 186
58	X-RAY DIFFRACTION	58	D	187 - 197
59	X-RAY DIFFRACTION	59	D	198 - 207
60	X-RAY DIFFRACTION	60	D	208 - 211

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