PDB-6ch4: Aminoglycoside Phosphotransferase (2'')-Ia S376N mutant in comple...

ID or keywords:

Entry

Database: PDB / ID: 6ch4

Title

Aminoglycoside Phosphotransferase (2'')-Ia S376N mutant in complex with GMPPNP and Magnesium

Components

Bifunctional AAC/APH

Keywords

TRANSFERASE / Kinase / Antibiotic / Aminoglycoside / Resistance / TRANSFERASE-Antibiotic complex

Function / homology

Function and homology information

aminoglycoside 2''-phosphotransferase / aminoglycoside phosphotransferase activity / N-acyltransferase activity / Transferases; Acyltransferases; Transferring groups other than aminoacyl groups / response to antibiotic / ATP binding / cytoplasm
Similarity search - Function

Biological species

Staphylococcus aureus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

FOURIER SYNTHESIS / Resolution: 2.3 Å

Authors

Caldwell, S.J. / Berghuis, A.M.

Funding support

Canada, 1items

Citation

Journal: Antimicrob. Agents Chemother. / Year: 2018
Title: Plasticity of Aminoglycoside Binding to Antibiotic Kinase APH(2′′)-Ia.
Authors: Caldwell, S.J. / Berghuis, A.M.

History

Deposition	Feb 21, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 11, 2018	Provider: repository / Type: Initial release
Revision 1.1	May 2, 2018	Group: Data collection / Database references / Category: citation 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
Revision 1.2	Jul 4, 2018	Group: Data collection / Database references / Category: citation / Item: _citation.journal_volume / _citation.title
Revision 1.3	Feb 20, 2019	Group: Author supporting evidence / Data collection / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Nov 20, 2019	Group: Database references / Category: pdbx_database_related
Revision 1.5	Jan 8, 2020	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.6	Oct 4, 2023	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_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _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_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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Download

PDBx/mmCIF format	6ch4.cif.gz	517.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	6ch4_validation.pdf.gz	1.5 MB	Display	wwPDB validaton report
Full document	6ch4_full_validation.pdf.gz	1.6 MB	Display
Data in XML	6ch4_validation.xml.gz	50.9 KB	Display
Data in CIF	6ch4_validation.cif.gz	70.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ch/6ch4 ftp://data.pdbj.org/pub/pdb/validation_reports/ch/6ch4	HTTPS FTP

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Related structure data

Related structure data	6c5uC 6cavC 6ceyC 6cgdC 6cggC 5iqaS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5iqa-1 5iqi-1 5iqf-2 6cgg-3 5iqh-1 5iqc-3 6cgg-2 5iqb-4 5iqe-2 5iqd-2 5iqh-2 5iqi-2 5iqc-1 6cav-4 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

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#226 - Oct 2018 Aminoglycoside Antibiotics and Resistance similarity (1) #146 - Feb 2012 Aminoglycoside Antibiotics similarity (5) #97 - Jan 2008 Circadian Clock Proteins similarity (3) #148 - Apr 2012 Ras Protein similarity (1) #81 - Sep 2006 Elongation Factors similarity (1) #245 - May 2020 Spliceosomes similarity (1)

Deposited unit

A: Bifunctional AAC/APH

B: Bifunctional AAC/APH

C: Bifunctional AAC/APH

D: Bifunctional AAC/APH

hetero molecules

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

1

A: Bifunctional AAC/APH

hetero molecules

defined by author&software
Evidence: SAXS, SAXS models of full-length protein are consistent with a monomeric form
36.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Bifunctional AAC/APH

hetero molecules

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

3

C: Bifunctional AAC/APH

hetero molecules

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

4

D: Bifunctional AAC/APH

hetero molecules

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

Unit cell

Length a, b, c (Å)	90.430, 99.910, 93.200
Angle α, β, γ (deg.)	90.00, 105.17, 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	ASN	ASN	ASP	ASP	A	A	182 - 479	8 - 305
2	1	ASN	ASN	ASP	ASP	B	B	182 - 479	8 - 305
1	2	ALA	ALA	LYS	LYS	A	A	183 - 478	9 - 304
2	2	ALA	ALA	LYS	LYS	C	C	183 - 478	9 - 304
1	3	ALA	ALA	THR	THR	A	A	183 - 476	9 - 302
2	3	ALA	ALA	THR	THR	D	D	183 - 476	9 - 302
1	4	ALA	ALA	ASP	ASP	B	B	183 - 479	9 - 305
2	4	ALA	ALA	ASP	ASP	C	C	183 - 479	9 - 305
1	5	ALA	ALA	THR	THR	B	B	183 - 476	9 - 302
2	5	ALA	ALA	THR	THR	D	D	183 - 476	9 - 302
1	6	ALA	ALA	THR	THR	C	C	183 - 476	9 - 302
2	6	ALA	ALA	THR	THR	D	D	183 - 476	9 - 302

NCS ensembles :

ID
1
2
3
4
5
6

#1: Protein	Bifunctional AAC/APH Mass: 35975.223 Da / Num. of mol.: 4 / Mutation: S376N Source method: isolated from a genetically manipulated source Details: C-terminal domain of AAC(6')-Ie/APH(2'')-Ia bifunctional enzyme, residues 175-479. Mutant S376N Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: aacA-aphD, R015, VRA0030 / Plasmid: pET-22b-APH(2'')-Ia / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(LDE3) References: UniProt: P0A0C1, Transferases; Acyltransferases; Transferring groups other than aminoacyl groups, aminoglycoside 2''-phosphotransferase
#2: Chemical	ChemComp-GNP / PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER Mass: 522.196 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₀H₁₇N₆O₁₃P₃ Comment: GppNHp, GMPPNP, energy-carrying molecule analogue*YM
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Mg
#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.: 579 / 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: 2.87 Å³/Da / Density % sol: 56.44 %
Crystal grow	Temperature: 296 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 80-120mM MgCl2, 8% glycerol, 10% PEG 3350, 100mM HEPES pH 7.5

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 0.9795 Å
Detector	Type: RAYONIX MX-300 / Detector: CCD / Date: Feb 25, 2014
Radiation	Monochromator: ACCEL/BRUKER double crystal monochromator (DCM), featuring indirectly cryo-cooled first crystal and sagittally focusing second crystal Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 2.3→58.89 Å / Num. obs: 71190 / % possible obs: 100 % / Redundancy: 4.3 % / B_iso Wilson estimate: 44.012 Å² / CC_1/2: 0.987 / R_merge(I) obs: 0.133 / R_pim(I) all: 0.104 / R_rim(I) all: 0.155 / Net I/σ(I): 9.7
Reflection shell	Resolution: 2.3→2.35 Å / Redundancy: 4.3 % / R_merge(I) obs: 0.965 / Mean I/σ(I) obs: 1.9 / Num. unique obs: 4576 / CC_1/2: 0.434 / R_pim(I) all: 0.741 / R_rim(I) all: 1.11 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0189	refinement
iMOSFLM	0.1.27	data reduction
Aimless	0.3.11	data scaling
Coot	0.7.2	model building

Refinement

Method to determine structure:

FOURIER SYNTHESIS
Starting model: PDB 5IQA

5iqa

Resolution: 2.3→58.89 Å / Cor.coef. F_o:F_c: 0.965 / Cor.coef. F_o:F_c free: 0.95 / SU B: 12.76 / SU ML: 0.151 / Cross valid method: THROUGHOUT / ESU R: 0.25 / ESU R Free: 0.192 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2097	3596	5.1 %	RANDOM
R_work	0.17008	-	-	-
obs	0.17209	67572	99.96 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 51.437 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.02 Å²	0 Å²	-0.03 Å²
2-	-	-0.02 Å²	-0 Å²
3-	-	-	0.05 Å²

Refinement step

Cycle: 1 / Resolution: 2.3→58.89 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9608	0	134	579	10321

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.021	0.019	9937
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	8813
X-RAY DIFFRACTION	r_angle_refined_deg	2.014	1.965	13450
X-RAY DIFFRACTION	r_angle_other_deg	1.065	3	20531
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.957	5	1173
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.21	25.65	531
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.664	15	1785
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.35	15	33
X-RAY DIFFRACTION	r_chiral_restr	0.124	0.2	1469
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	11253
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1996
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	2.239	3.121	4695
X-RAY DIFFRACTION	r_mcbond_other	2.239	3.121	4694
X-RAY DIFFRACTION	r_mcangle_it	3.317	4.668	5858
X-RAY DIFFRACTION	r_mcangle_other	3.316	4.668	5859
X-RAY DIFFRACTION	r_scbond_it	2.978	3.396	5242
X-RAY DIFFRACTION	r_scbond_other	2.978	3.396	5242
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	4.58	4.982	7590
X-RAY DIFFRACTION	r_long_range_B_refined	6.807	37.007	11498
X-RAY DIFFRACTION	r_long_range_B_other	6.804	36.966	11487
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	19394	0.07
1	2	B	19394	0.07
2	1	A	19574	0.07
2	2	C	19574	0.07
3	1	A	18172	0.07
3	2	D	18172	0.07
4	1	B	19366	0.08
4	2	C	19366	0.08
5	1	B	18264	0.06
5	2	D	18264	0.06
6	1	C	18148	0.08
6	2	D	18148	0.08

LS refinement shell

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

	R_factor	Num. reflection	% reflection
R_free	0.305	269	-
R_work	0.266	4989	-
obs	-	-	99.94 %

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	0.0593	-0.362	0.6597	2.8671	-4.9955	8.8485	0.0504	0.026	0.0343	-0.288	0.0705	0.2052	0.3621	0.0206	-0.1209	0.3817	-0.0707	-0.2054	0.2987	0.14	0.4877	46.7287	-3.2743	55.0861
2	6.6438	6.5411	-5.8508	6.4773	-5.6945	5.6464	-0.0352	-0.029	0.1592	-0.0435	-0.0787	0.3042	0.1971	-0.6976	0.1139	0.4205	-0.1616	0.0157	1.1669	-0.1798	0.5923	45.1243	-2.2958	35.9017
3	1.8913	0.5876	0.4747	2.7664	-0.928	7.1774	0.0318	0.1158	0.1901	-0.3988	-0.1536	-0.2352	-0.016	0.5074	0.1217	0.1016	0.0279	0.0586	0.2474	0.0155	0.0562	54.8818	2.3734	50.9437
4	17.0961	-5.4972	-1.0041	1.7782	0.3	3.5371	-0.0945	0.0483	-0.9582	0.0134	-0.0121	0.368	0.1785	-0.3877	0.1066	0.2833	-0.0296	-0.0457	0.25	-0.0011	0.407	41.9176	-0.0743	49.3658
5	0.0099	0.095	-0.1794	1.3778	-2.4807	4.4894	-0.0186	0.022	0.0132	-0.1162	-0.0883	-0.0812	0.2081	0.0776	0.1069	0.3914	-0.0079	-0.0207	0.3639	-0.0132	0.4138	43.2273	13.99	52.7182
6	2.7857	-0.986	-0.2693	6.4132	-0.9472	2.7775	0.0742	0.1146	-0.1173	-0.0588	-0.0643	0.382	0.059	-0.0804	-0.0099	0.0111	-0.0234	-0.0061	0.0887	-0.0006	0.0251	45.967	-6.1141	70.3706
7	5.0942	-2.8278	1.0609	2.3248	-0.5866	1.747	-0.02	-0.0076	0.2413	0.179	0.0245	0.1247	-0.3256	0.1111	-0.0045	0.1118	-0.0246	0.0786	0.0207	-0.0077	0.1188	28.9803	11.0123	70.4317
8	11.6767	4.7658	-4.235	7.2574	-2.3871	5.4806	-0.0918	0.4159	-0.3093	-0.4107	0.0332	-0.2805	0.2019	0.0944	0.0586	0.1586	0.0609	0.0174	0.1447	-0.0518	0.1149	24.0961	6.105	58.5075
9	1.7556	-3.1048	-2.4859	5.7042	4.7058	3.9869	-0.3913	-0.4424	-0.179	0.5303	0.4944	0.0668	0.2777	0.2599	-0.1031	0.4307	0.1805	0.0684	0.5954	0.4066	0.4508	36.6221	4.9627	20.6991
10	4.1883	0.6494	-2.8046	0.1054	-0.4378	1.8818	-0.2558	0.1411	-0.4377	-0.0344	-0.0042	-0.0408	0.1695	-0.0992	0.26	0.4144	-0.0381	-0.0072	0.362	0.0002	0.336	37.929	2.8377	40.8893
11	2.6557	0.2337	1.0341	1.5245	0.3122	7.7568	-0.1375	-0.3947	0.2762	0.2673	0.0161	-0.0564	-0.6207	0.0809	0.1214	0.324	0.0591	-0.0114	0.0821	-0.0232	0.0952	43.3386	12.9847	23.8357
12	0.01	-0.0979	0.0377	10.0423	-1.3401	0.6734	0.0351	-0.0176	-0.0501	-0.1406	-0.1118	0.5393	0.3393	-0.2131	0.0768	0.3368	-0.0218	-0.0095	0.3393	0.0056	0.4289	39.8837	0.4844	26.8071
13	2.0723	5.4706	0.3679	14.5024	0.9797	0.0695	-0.0427	-0.0414	-0.0258	-0.2227	0.0136	-0.1007	-0.0264	0.0113	0.0291	0.3592	0.0251	0.0055	0.5215	-0.0416	0.4235	53.4989	1.68	23.5953
14	6.0238	-1.664	0.464	2.836	-0.1716	2.3998	-0.103	0.061	-0.3539	0.0292	0.1613	0.281	-0.0674	-0.2647	-0.0583	0.0984	0.0233	0.0048	0.0487	0.0167	0.0447	33.8287	2.7554	5.6521
15	2.1218	-1.5564	0.3461	4.8141	-1.1563	1.7707	0.0802	0.127	-0.1309	-0.1258	-0.148	-0.0227	-0.0728	0.0009	0.0678	0.0263	-0.0144	0.0252	0.0427	-0.0553	0.0828	49.858	-15.2659	7.7726
16	7.5072	4.1415	3.6593	11.3039	2.6751	7.6229	0.1073	-0.5359	0.3562	0.6409	-0.2182	0.7833	-0.206	-0.5362	0.1109	0.1196	0.0113	0.1104	0.088	-0.0469	0.1433	44.4095	-18.7922	20.0739
17	1.9239	-0.3622	-1.0078	0.4971	1.408	4.3782	-0.0129	0.2208	-0.3647	-0.134	-0.0092	-0.0984	0.0059	-0.0623	0.0221	0.5419	0.0421	0.3356	0.29	-0.0053	0.4257	64.2541	35.9902	74.1354
18	2.4078	2.1978	1.2483	4.4942	2.4404	1.3277	0.0619	0.1441	0.5205	-0.025	0.2274	-0.5972	-0.0161	0.1164	-0.2893	0.3801	-0.0337	-0.0221	0.4385	0.0173	0.5887	65.2289	34.2559	54.8186
19	2.6683	-0.5268	-0.6122	2.796	1.7211	7.8015	0.0596	0.3516	-0.0868	-0.6025	-0.1986	0.1841	0.087	-0.7349	0.139	0.1659	-0.0219	-0.0508	0.2854	-0.0833	0.1956	56.3349	29.9305	70.1772
20	3.9349	0.7851	-1.4301	0.3214	0.6303	5.6958	-0.0768	-0.1836	0.0158	-0.0427	0.033	-0.0167	-0.1232	0.3873	0.0438	0.3018	-0.0301	-0.0306	0.2514	-0.0163	0.3655	69.1128	32.4905	68.7099
21	1.557	-2.3284	-0.0249	3.6867	0.8722	3.4273	-0.1046	0.1139	0.0204	0.2643	-0.1231	0.0277	0.5255	0.232	0.2277	0.403	-0.0189	-0.0078	0.3435	0.0064	0.3889	68.7153	18.6958	72.3338
22	3.2872	-1.3694	0.7163	4.0056	-2.1448	4.5629	-0.0259	0.0603	0.2246	0.1379	-0.0772	-0.2533	-0.354	-0.112	0.1031	0.0315	0.0301	-0.0207	0.1177	-0.0762	0.1184	64.7072	39.2434	89.3783
23	5.5937	-2.4501	-2.257	2.1249	0.9677	2.3941	-0.252	-0.1019	-0.3713	0.0224	0.099	0.121	0.2447	-0.1645	0.153	0.0346	-0.0194	0.0139	0.0329	0.0041	0.0531	82.368	22.3592	91.0233
24	10.3179	3.3405	3.1379	7.8641	1.9923	8.1272	-0.229	0.2931	0.401	-0.481	-0.072	0.5652	-0.1015	-0.5497	0.301	0.0587	0.0245	-0.006	0.0849	0.0133	0.0734	87.3578	26.5197	79.0706
25	0.3247	0.7892	0.8562	3.5164	0.5392	3.7874	-0.0029	-0.1127	0.0237	0.2928	-0.0457	0.0523	-0.2073	-0.491	0.0486	0.2849	0.002	-0.0057	0.319	0.0011	0.2201	75.3573	28.6968	40.43
26	11.8729	0.4856	-3.6961	2.1112	1.4395	2.3633	0.2259	0.0651	0.778	0.1238	0.0064	0.0139	-0.0045	-0.019	-0.2323	0.3246	-0.049	-0.0373	0.2939	-0.0052	0.3032	72.3912	27.1455	59.4981
27	1.0965	0.468	-0.4242	2.0837	-1.4281	8.7158	-0.1897	-0.2501	-0.2733	0.0257	-0.028	-0.0035	0.15	-0.2451	0.2176	0.1881	-0.019	-0.0043	0.2731	0.0121	0.2494	68.6739	20.3587	42.9476
28	16.3712	10.0678	-2.0771	6.6855	-3.3782	16.1772	0.1332	-0.5462	0.3398	0.0777	-0.2595	-0.1267	-0.6084	0.5176	0.1263	0.3581	-0.0306	0.0981	0.348	-0.0737	0.5392	74.6557	28.8672	47.0908
29	6.65	-0.0529	0.4005	2.2808	-1.1567	2.3709	-0.0339	0.0717	0.0087	-0.156	-0.0425	-0.2118	0.1571	0.1945	0.0763	0.1564	-0.0119	0.0747	0.1922	-0.0551	0.0786	78.3763	31.8299	25.588
30	4.6166	-2.5933	-0.5396	5.1097	0.3366	1.4847	-0.0609	0.0343	0.64	0.2615	0.123	-0.2464	-0.1264	-0.0052	-0.0621	0.1368	-0.0238	-0.0795	0.2377	0.024	0.17	61.8307	49.2036	28.1253
31	6.4201	-0.5815	0.7632	3.5262	-2.0369	8.6215	-0.2168	-1.1338	0.046	1.2337	-0.2	-1.0482	-0.1481	0.6399	0.4168	0.5639	0.0012	-0.3148	0.6617	-0.0017	0.386	66.0858	50.8516	40.7349

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	500
2	X-RAY DIFFRACTION	1	A	700 - 702
3	X-RAY DIFFRACTION	1	A	900 - 906
4	X-RAY DIFFRACTION	2	A	182 - 187
5	X-RAY DIFFRACTION	3	A	188 - 207
6	X-RAY DIFFRACTION	3	A	217 - 229
7	X-RAY DIFFRACTION	3	A	237 - 277
8	X-RAY DIFFRACTION	4	A	208 - 216
9	X-RAY DIFFRACTION	5	A	230 - 236
10	X-RAY DIFFRACTION	6	A	278 - 318
11	X-RAY DIFFRACTION	6	A	367 - 431
12	X-RAY DIFFRACTION	7	A	319 - 366
13	X-RAY DIFFRACTION	7	A	432 - 447
14	X-RAY DIFFRACTION	8	A	448 - 479
15	X-RAY DIFFRACTION	9	B	500
16	X-RAY DIFFRACTION	9	B	700 - 702
17	X-RAY DIFFRACTION	9	B	900 - 909
18	X-RAY DIFFRACTION	10	B	179 - 187
19	X-RAY DIFFRACTION	11	B	188 - 207
20	X-RAY DIFFRACTION	11	B	217 - 229
21	X-RAY DIFFRACTION	11	B	237 - 277
22	X-RAY DIFFRACTION	12	B	208 - 216
23	X-RAY DIFFRACTION	13	B	230 - 236
24	X-RAY DIFFRACTION	14	B	278 - 318
25	X-RAY DIFFRACTION	14	B	367 - 431
26	X-RAY DIFFRACTION	15	B	319 - 366
27	X-RAY DIFFRACTION	15	B	432 - 447
28	X-RAY DIFFRACTION	16	B	448 - 479
29	X-RAY DIFFRACTION	17	C	500
30	X-RAY DIFFRACTION	17	C	700 - 702
31	X-RAY DIFFRACTION	17	C	900 - 906
32	X-RAY DIFFRACTION	18	C	183 - 187
33	X-RAY DIFFRACTION	19	C	188 - 207
34	X-RAY DIFFRACTION	19	C	217 - 229
35	X-RAY DIFFRACTION	19	C	237 - 277
36	X-RAY DIFFRACTION	20	C	208 - 216
37	X-RAY DIFFRACTION	21	C	230 - 236
38	X-RAY DIFFRACTION	22	C	278 - 318
39	X-RAY DIFFRACTION	22	C	367 - 431
40	X-RAY DIFFRACTION	23	C	319 - 366
41	X-RAY DIFFRACTION	23	C	432 - 447
42	X-RAY DIFFRACTION	24	C	448 - 479
43	X-RAY DIFFRACTION	25	D	500
44	X-RAY DIFFRACTION	25	D	700
45	X-RAY DIFFRACTION	25	D	900 - 906
46	X-RAY DIFFRACTION	26	D	183 - 187
47	X-RAY DIFFRACTION	27	D	188 - 207
48	X-RAY DIFFRACTION	27	D	217 - 229
49	X-RAY DIFFRACTION	27	D	237 - 277
50	X-RAY DIFFRACTION	28	D	208 - 216
51	X-RAY DIFFRACTION	29	D	278 - 318
52	X-RAY DIFFRACTION	29	D	367 - 431
53	X-RAY DIFFRACTION	30	D	319 - 366
54	X-RAY DIFFRACTION	30	D	432 - 447
55	X-RAY DIFFRACTION	31	D	448 - 476

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