PDB-5iqg: Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH...

ID or keywords:

Entry

Database: PDB / ID: 5iqg

Title

Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) in complex with GDP, Magnesium, and Gentamicin C1

Components

Bifunctional AAC/APH

Keywords

TRANSFERASE / Kinase / Antibiotic / Aminoglycoside / Resistance

Function / homology

Function and homology information

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

Biological species

Staphylococcus aureus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

FOURIER SYNTHESIS / Resolution: 2.5 Å

Authors

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

Citation

Journal: Structure / Year: 2016
Title: Antibiotic Binding Drives Catalytic Activation of Aminoglycoside Kinase APH(2)-Ia.
Authors: Caldwell, S.J. / Huang, Y. / Berghuis, A.M.

History

Deposition	Mar 10, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 25, 2016	Provider: repository / Type: Initial release
Revision 1.1	Jun 15, 2016	Group: Database references
Revision 1.2	Sep 27, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / pdbx_struct_oper_list / struct_conn / struct_ncs_dom_lim Item: _chem_comp.pdbx_synonyms / _citation.journal_id_CSD ..._chem_comp.pdbx_synonyms / _citation.journal_id_CSD / _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 / _pdbx_struct_oper_list.symmetry_operation / _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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PDBx/mmCIF format	5iqg.cif.gz	521.1 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5iqg_validation.pdf.gz	2.8 MB	Display	wwPDB validaton report
Full document	5iqg_full_validation.pdf.gz	2.8 MB	Display
Data in XML	5iqg_validation.xml.gz	47.3 KB	Display
Data in CIF	5iqg_validation.cif.gz	65 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/iq/5iqg ftp://data.pdbj.org/pub/pdb/validation_reports/iq/5iqg	HTTPS FTP

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Related structure data

Related structure data	5bylSC 5iqaC 5iqbC 5iqcC 5iqdC 5iqeC 5iqfC 5iqhC 5iqiC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5iqd-3 5iqf-3 5iqf-1 5iqb-3 5iqe-3 6ch4-4 1yx2-2 6cd7-1 5jp6-d 4a61-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

5bylSC

S: Starting model for refinement

C: citing same article (ref.)

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)

Deposited unit

A: Bifunctional AAC/APH

B: Bifunctional AAC/APH

C: Bifunctional AAC/APH

D: Bifunctional AAC/APH

hetero molecules

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

1

A: Bifunctional AAC/APH

hetero molecules

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

2

B: Bifunctional AAC/APH

hetero molecules

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

3

C: Bifunctional AAC/APH

hetero molecules

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

4

D: Bifunctional AAC/APH

hetero molecules

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

Unit cell

Length a, b, c (Å)	90.260, 98.480, 93.020
Angle α, β, γ (deg.)	90.00, 105.26, 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	ALA	ALA	LYS	LYS	A	A	183 - 478	9 - 304
2	1	ALA	ALA	LYS	LYS	B	B	183 - 478	9 - 304
1	2	ALA	ALA	ASP	ASP	A	A	183 - 479	9 - 305
2	2	ALA	ALA	ASP	ASP	C	C	183 - 479	9 - 305
1	3	ALA	ALA	TYR	TYR	A	A	183 - 477	9 - 303
2	3	ALA	ALA	TYR	TYR	D	D	183 - 477	9 - 303
1	4	ASN	ASN	LYS	LYS	B	B	182 - 478	8 - 304
2	4	ASN	ASN	LYS	LYS	C	C	182 - 478	8 - 304
1	5	ASP	ASP	LYS	LYS	B	B	180 - 478	6 - 304
2	5	ASP	ASP	LYS	LYS	D	D	180 - 478	6 - 304
1	6	ASN	ASN	LYS	LYS	C	C	182 - 478	8 - 304
2	6	ASN	ASN	LYS	LYS	D	D	182 - 478	8 - 304

NCS ensembles :

ID
1
2
3
4
5
6

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Protein , 1 types, 4 molecules ABCD

#1: Protein	Bifunctional AAC/APH Mass: 35948.199 Da / Num. of mol.: 4 / Fragment: C-terminal domain (UNP residues 175-479) Source method: isolated from a genetically manipulated source Details: C-terminal domain of AAC(6')-Ie/APH(2'')-Ia bifunctional enzyme, residues 175-479 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, Transferases; Transferring phosphorus-containing groups; Phosphotransferases with an alcohol group as acceptor

#1: Protein

Bifunctional AAC/APH

Mass: 35948.199 Da / Num. of mol.: 4 / Fragment: C-terminal domain (UNP residues 175-479)
Source method: isolated from a genetically manipulated source
Details: C-terminal domain of AAC(6')-Ie/APH(2'')-Ia bifunctional enzyme, residues 175-479
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, Transferases; Transferring phosphorus-containing groups; Phosphotransferases with an alcohol group as acceptor

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Non-polymers , 5 types, 386 molecules

#2: Chemical	ChemComp-GDP / GUANOSINE-5'-DIPHOSPHATE Type: RNA linking / Mass: 443.201 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₁P₂ / Comment: GDP, energy-carrying molecule*YM
#3: Chemical	ChemComp-51G / gentamicin C1 / (1S,2S,3R,4S,6R)-4,6-diamino-3-({(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydrox ycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside Mass: 477.595 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₁H₄₃N₅O₇
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mg
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 367 / 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: 2.77 Å³/Da / Density % sol: 55.66 %
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: Nov 26, 2013
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 2.5→89.74 Å / Num. obs: 54486 / % possible obs: 100 % / Redundancy: 4.2 % / B_iso Wilson estimate: 48.2 Å² / CC_1/2: 0.997 / R_merge(I) obs: 0.084 / Net I/σ(I): 9
Reflection shell	Resolution: 2.5→2.57 Å / Redundancy: 4.2 % / R_merge(I) obs: 0.938 / Mean I/σ(I) obs: 1.6 / % possible all: 99.9

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0073	refinement
iMOSFLM	0.1.27	data reduction
Aimless	0.3.11	data scaling
Coot	0.7.2	model building
REFMAC		phasing

Refinement

Method to determine structure:

FOURIER SYNTHESIS
Starting model: 5BYL

5byl

Resolution: 2.5→89.74 Å / Cor.coef. F_o:F_c: 0.96 / Cor.coef. F_o:F_c free: 0.942 / SU B: 24.116 / SU ML: 0.246 / Cross valid method: THROUGHOUT / ESU R: 0.478 / ESU R Free: 0.261 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2299	2735	5 %	RANDOM
R_work	0.18905	-	-	-
obs	0.19112	51674	99.82 %	-

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: 61.615 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.01 Å²	-0 Å²	-0.01 Å²
2-	-	-0.01 Å²	-0 Å²
3-	-	-	0.02 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→89.74 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9683	0	255	367	10305

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.014	0.019	10115
X-RAY DIFFRACTION	r_bond_other_d	0.008	0.02	9309
X-RAY DIFFRACTION	r_angle_refined_deg	1.545	1.967	13689
X-RAY DIFFRACTION	r_angle_other_deg	1.802	3	21497
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.541	5	1168
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.186	25.664	535
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.153	15	1814
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	12.114	15	32
X-RAY DIFFRACTION	r_chiral_restr	0.096	0.2	1521
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	11478
X-RAY DIFFRACTION	r_gen_planes_other	0.006	0.02	2258
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	2.065	3.272	4700
X-RAY DIFFRACTION	r_mcbond_other	2.065	3.272	4700
X-RAY DIFFRACTION	r_mcangle_it	3.25	4.902	5860
X-RAY DIFFRACTION	r_mcangle_other	3.249	4.902	5861
X-RAY DIFFRACTION	r_scbond_it	2.628	3.503	5415
X-RAY DIFFRACTION	r_scbond_other	2.627	3.503	5416
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	4.192	5.151	7830
X-RAY DIFFRACTION	r_long_range_B_refined	6.146	29.548	23783
X-RAY DIFFRACTION	r_long_range_B_other	6.14	29.543	23768
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	17927	0.07
1	2	B	17927	0.07
2	1	A	17755	0.09
2	2	C	17755	0.09
3	1	A	17773	0.09
3	2	D	17773	0.09
4	1	B	17898	0.09
4	2	C	17898	0.09
5	1	B	18199	0.07
5	2	D	18199	0.07
6	1	C	17839	0.09
6	2	D	17839	0.09

LS refinement shell

Resolution: 2.5→2.565 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.354	214	-
R_work	0.337	3778	-
obs	-	-	99.6 %

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	23.7209	-18.0431	-5.5787	22.9444	4.9234	1.4827	-0.2934	0.5579	0.497	-1.6753	0.3411	0.7747	-0.0041	0.1415	-0.0477	0.5325	-0.0346	-0.1582	0.4664	0.0886	0.2445	46.566	-2.977	55.161
2	6.7341	-1.0662	-1.1503	0.3174	-0.9271	8.5195	0.3443	0.568	0.6403	-0.0206	-0.084	-0.0683	-0.3173	-0.1086	-0.2604	0.3332	0.0281	0.007	0.3469	-0.0267	0.3776	34.413	-0.855	62.068
3	0.4149	-0.8816	0.2755	15.6162	5.1553	2.582	-0.1951	-0.2029	-0.4207	0.08	0.4246	1.0101	-0.2546	-0.1556	-0.2296	0.4852	0.0295	0.0628	0.5479	0.0717	0.5387	45.65	-1.423	35.576
4	1.8072	-0.3527	0.6062	3.9916	-2.3024	7.8299	0.0955	-0.0265	0.1059	-0.3988	-0.3029	-0.3978	-0.0929	0.9149	0.2075	0.2239	-0.0083	0.0595	0.6063	0.0842	0.1857	54.702	2.765	50.901
5	21.801	-2.3305	-0.2399	2.2164	3.9146	7.8087	-0.3445	-1.0879	-0.6679	0.0549	0.1433	0.2942	0.1433	-0.0079	0.2013	0.5846	-0.0475	-0.1193	0.4272	0.1993	0.573	41.905	0.001	49.283
6	14.4454	-8.2961	7.9344	4.77	-4.5592	4.3638	-0.2883	-0.1623	0.5247	0.1463	0.0507	-0.2886	-0.1465	-0.0862	0.2375	0.5641	-0.0506	-0.0233	0.4626	0.0229	0.4965	42.5	14.275	52.476
7	4.7635	-2.0271	1.0144	6.2016	-0.7716	4.3726	0.0306	0.0483	-0.174	0.0164	-0.0335	0.2578	-0.0387	0.0956	0.003	0.1156	-0.022	0.0158	0.3343	0.0095	0.0163	45.642	-5.914	70.133
8	6.028	-3.7325	1.6182	3.2775	-1.2375	2.6366	-0.1486	-0.1198	0.5083	0.3881	0.0288	-0.0513	-0.4425	0.1437	0.1197	0.3046	-0.0051	0.0898	0.2674	-0.0256	0.1415	28.673	10.941	70.321
9	7.2268	2.3109	-2.4363	3.9435	-2.0168	4.6695	-0.2024	0.1586	-0.2624	-0.3619	0.0488	-0.2854	0.1096	-0.0276	0.1535	0.285	0.0407	0.041	0.2982	-0.0337	0.2299	24.055	5.884	58.242
10	8.8838	1.1596	7.7081	0.191	0.9232	7.033	0.3131	-1.5448	-0.3704	0.1111	-0.2623	-0.1723	-0.0204	-0.8659	-0.0508	0.5087	-0.3012	-0.1831	1.1584	0.292	0.4496	36.943	4.824	20.414
11	15.6002	22.6104	1.8453	40.7492	-4.7173	7.0793	0.034	0.0428	-0.474	0.188	0.0883	-0.5972	-0.0592	0.0131	-0.1224	0.4155	0.044	0.0384	0.3321	0.009	0.3622	38.177	-7.955	14.579
12	1.554	4.5786	-2.0399	17.1141	-7.6989	3.4671	0.0951	-0.0942	-0.287	-0.0883	0.0355	0.2764	0.0749	-0.028	-0.1306	0.5743	-0.0227	-0.0328	0.4595	0.0291	0.5292	37.901	3.805	39.851
13	1.8202	-0.2528	0.2967	1.478	-0.2126	7.3827	-0.1481	-0.2646	0.2452	0.119	0.022	-0.0179	-0.7047	0.1394	0.126	0.4376	-0.0034	-0.0479	0.2003	-0.0189	0.1891	43	13.115	23.656
14	10.0578	10.2105	3.9813	11.3087	0.6929	13.8196	-0.0676	-0.1819	-0.4084	-0.1643	0.0091	-0.3989	0.0818	-0.6812	0.0585	0.4359	0.0108	-0.0288	0.3451	-0.0234	0.3869	37.781	3.484	26.974
15	0.4727	1.2964	0.8234	4.3045	2.7342	1.8559	-0.0179	-0.3674	0.333	-0.8665	-0.892	1.1083	-0.5432	-0.6715	0.91	0.8913	0.1386	-0.0047	0.6544	-0.0673	0.8754	53.267	2.445	24.558
16	4.9052	-1.366	-0.5496	3.369	-0.0041	2.8259	-0.1165	0.1277	-0.1649	0.0125	0.0671	0.1863	-0.0482	-0.2089	0.0495	0.2437	0.0007	-0.0254	0.1524	0.0368	0.0273	33.725	2.672	5.528
17	2.3039	-1.8665	0.4482	5.0891	-1.1945	1.4112	0.0732	0.1229	-0.1117	-0.0058	-0.1336	-0.0149	-0.072	0.0606	0.0605	0.1363	-0.023	0.0376	0.216	-0.0506	0.0636	49.869	-14.817	7.572
18	3.8226	1.0877	2.4661	6.9756	1.8931	4.9844	0.0814	-0.2755	0.3311	0.5722	-0.2417	0.7495	-0.0086	-0.2203	0.1604	0.299	-0.0053	0.0895	0.2688	0.0008	0.2736	44.425	-17.895	20.21
19	5.4504	-6.1133	-1.1851	9.3599	4.7368	4.948	-0.0374	-0.4915	-0.0098	-0.8115	0.4575	-0.366	-1.1154	-0.1009	-0.4201	0.4217	-0.0481	0.1385	0.4353	-0.0247	0.2805	64.07	34.634	74.261
20	3.3542	-4.9863	2.9409	8.3889	0.1761	24.3843	-0.0953	0.0111	0.0851	0.0551	0.0982	-0.2485	-0.5595	0.3741	-0.0029	0.2864	-0.011	0.0445	0.3955	-0.0113	0.5002	76.198	33.127	81.879
21	11.0223	5.2282	-1.2952	3.2545	-0.3609	0.2419	0.2284	0.2717	0.5756	0.1764	0.0227	-0.2959	-0.0116	-0.0164	-0.2511	0.4209	-0.0406	-0.0485	0.5825	0.0887	0.4511	64.845	33.028	54.951
22	2.566	-0.1024	-0.5769	1.7054	0.9281	5.7486	0.1493	0.0823	-0.0935	-0.357	-0.1908	0.3288	0.0462	-0.6648	0.0414	0.2637	-0.0232	-0.0089	0.5812	-0.0653	0.1417	55.787	28.569	70.507
23	13.9477	-5.2065	-2.8312	5.107	5.0113	7.1928	0.1602	-0.5345	0.5427	-0.0813	0.1511	-0.872	0.1029	-0.1181	-0.3113	0.3737	-0.034	0.0396	0.3262	-0.0378	0.411	68.023	32.305	68.852
24	16.4802	-2.4661	-7.1948	0.3961	1.0512	3.2306	-0.5235	-0.1457	-0.5063	0.0544	0.1149	0.0006	0.371	0.0931	0.4086	0.5293	0.06	0.0695	0.5299	0.0116	0.6065	68.977	18.358	72.729
25	3.3117	-1.3534	-0.148	3.8217	-1.4018	5.2779	-0.0713	0.0809	0.2925	0.2149	-0.0299	-0.2606	-0.5682	-0.2992	0.1011	0.1622	0.0313	0.0156	0.4296	-0.0175	0.0463	64.636	38.429	89.293
26	4.5827	-2.1941	-1.905	1.7324	0.4768	1.855	-0.0894	-0.1673	-0.2938	0.094	-0.0215	0.0424	0.1912	-0.1157	0.1109	0.1963	-0.0135	0.0001	0.223	0.0264	0.0645	82.088	21.891	91.013
27	8.5614	1.9008	2.7418	6.0361	1.9921	6.328	-0.2462	0.1478	0.4406	-0.366	-0.1019	0.7033	-0.0643	-0.2383	0.348	0.1847	0.0218	0.0031	0.2594	0.0392	0.119	86.952	26.213	78.877
28	11.1518	-9.4144	-2.9189	20.4309	-1.8258	2.2398	0.1058	-0.3753	0.0788	0.1796	-0.0929	-0.1235	-0.1161	0.2225	-0.0128	0.2502	0.0047	-0.0311	0.3876	-0.0103	0.2277	74.487	29.003	40.396
29	12.8374	-5.7736	-5.3056	5.52	-4.4603	18.3786	0.0924	0.1807	-0.0909	0.2453	-0.0372	0.1392	-0.5636	-0.019	-0.0553	0.4258	0.0293	0.0596	0.3632	0.0197	0.3583	73.222	41.519	35.131
30	1.9592	2.8337	1.1016	11.633	4.8101	2.0011	0.1814	-0.1138	0.239	0.044	0.0171	-0.5354	-0.0149	0.0349	-0.1985	0.4566	-0.0478	0.0124	0.4721	0.042	0.3839	73.238	30.358	60.866
31	1.3431	0.2263	-0.9287	2.5219	-0.3758	6.5802	-0.1159	-0.1407	-0.4114	-0.1155	0.043	-0.0752	0.3588	-0.1246	0.0729	0.1609	0.0049	0.008	0.4163	-0.05	0.2239	68.586	20.192	43.07
32	4.0074	-3.3105	-5.2061	5.646	5.0233	6.9467	-0.0073	-0.2261	0.3687	0.0006	0.472	-0.3704	-0.007	0.3555	-0.4648	0.3428	-0.0676	-0.0592	0.398	-0.0468	0.2811	72.207	32.028	44.982
33	9.6372	-3.5604	-2.8445	1.3163	1.0521	0.8451	-0.2204	-0.1323	-0.3901	0.0636	0.0488	0.1562	0.0549	0.0518	0.1716	0.6456	-0.0248	-0.0679	0.4489	0.0777	0.5961	59.24	34.677	40.397
34	4.4977	-1.0362	0.7831	2.4291	-0.528	2.4563	-0.025	0.2735	-0.0399	-0.2394	-0.02	-0.3316	0.106	0.2887	0.0451	0.2091	-0.0379	0.1095	0.4981	-0.0742	0.0871	78.176	31.351	25.679
35	4.4542	-2.3728	-1.3865	4.5362	1.4402	2.2653	-0.0117	0.3183	0.5369	0.1279	0.085	-0.0358	-0.1744	0.1539	-0.0732	0.2074	-0.0756	-0.0022	0.4108	0.0457	0.1109	61.594	48.244	28.142
36	3.2854	3.2512	-3.0611	8.1075	-2.3968	4.2549	-0.0579	-0.0229	0.189	0.4407	-0.0132	-0.3876	-0.204	0.1094	0.071	0.332	0.0186	-0.0755	0.3851	-0.0002	0.3483	66.81	50.897	40.862

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	600
5	X-RAY DIFFRACTION	3	A	183 - 187
6	X-RAY DIFFRACTION	4	A	188 - 207
7	X-RAY DIFFRACTION	4	A	217 - 229
8	X-RAY DIFFRACTION	4	A	237 - 277
9	X-RAY DIFFRACTION	5	A	208 - 216
10	X-RAY DIFFRACTION	6	A	230 - 236
11	X-RAY DIFFRACTION	7	A	278 - 314
12	X-RAY DIFFRACTION	7	A	367 - 431
13	X-RAY DIFFRACTION	8	A	320 - 366
14	X-RAY DIFFRACTION	8	A	432 - 447
15	X-RAY DIFFRACTION	9	A	448 - 479
16	X-RAY DIFFRACTION	10	B	500
17	X-RAY DIFFRACTION	10	B	700 - 702
18	X-RAY DIFFRACTION	10	B	900 - 906
19	X-RAY DIFFRACTION	11	B	600
20	X-RAY DIFFRACTION	12	B	180 - 187
21	X-RAY DIFFRACTION	13	B	188 - 207
22	X-RAY DIFFRACTION	13	B	217 - 229
23	X-RAY DIFFRACTION	13	B	237 - 277
24	X-RAY DIFFRACTION	14	B	208 - 216
25	X-RAY DIFFRACTION	15	B	236
26	X-RAY DIFFRACTION	16	B	278 - 318
27	X-RAY DIFFRACTION	16	B	367 - 431
28	X-RAY DIFFRACTION	17	B	319 - 366
29	X-RAY DIFFRACTION	17	B	432 - 447
30	X-RAY DIFFRACTION	18	B	448 - 478
31	X-RAY DIFFRACTION	19	C	500
32	X-RAY DIFFRACTION	19	C	700 - 702
33	X-RAY DIFFRACTION	19	C	900 - 909
34	X-RAY DIFFRACTION	20	C	600
35	X-RAY DIFFRACTION	21	C	182 - 187
36	X-RAY DIFFRACTION	22	C	188 - 207
37	X-RAY DIFFRACTION	22	C	217 - 229
38	X-RAY DIFFRACTION	22	C	237 - 277
39	X-RAY DIFFRACTION	23	C	208 - 216
40	X-RAY DIFFRACTION	24	C	235 - 236
41	X-RAY DIFFRACTION	25	C	278 - 318
42	X-RAY DIFFRACTION	25	C	367 - 431
43	X-RAY DIFFRACTION	26	C	319 - 366
44	X-RAY DIFFRACTION	26	C	432 - 447
45	X-RAY DIFFRACTION	27	C	448 - 479
46	X-RAY DIFFRACTION	28	D	500
47	X-RAY DIFFRACTION	28	D	700 - 702
48	X-RAY DIFFRACTION	28	D	900 - 909
49	X-RAY DIFFRACTION	29	D	600
50	X-RAY DIFFRACTION	30	D	178 - 187
51	X-RAY DIFFRACTION	31	D	188 - 207
52	X-RAY DIFFRACTION	31	D	217 - 229
53	X-RAY DIFFRACTION	31	D	237 - 277
54	X-RAY DIFFRACTION	32	D	208 - 216
55	X-RAY DIFFRACTION	33	D	230 - 236
56	X-RAY DIFFRACTION	34	D	278 - 318
57	X-RAY DIFFRACTION	34	D	367 - 431
58	X-RAY DIFFRACTION	35	D	319 - 366
59	X-RAY DIFFRACTION	35	D	432 - 447
60	X-RAY DIFFRACTION	36	D	448 - 478

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