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

ID or keywords:

Entry

Database: PDB / ID: 5iqd

Title

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

Components

Bifunctional AAC/APH

Keywords

TRANSFERASE / Kinase / Antibiotic / Aminoglycoside / Resistance

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: 2.2 Å

Authors

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

Funding support

Canada, 1items

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, 2017	Group: Author supporting evidence / Database references / Derived calculations Category: citation / pdbx_audit_support / pdbx_struct_oper_list Item: _citation.journal_id_CSD / _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.3	Jan 8, 2020	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	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 / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _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_alt_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_alt_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.pdbx_ptnr1_label_alt_id / _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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Validation report

Summary document	5iqd_validation.pdf.gz	3.6 MB	Display	wwPDB validaton report
Full document	5iqd_full_validation.pdf.gz	3.6 MB	Display
Data in XML	5iqd_validation.xml.gz	57.3 KB	Display
Data in CIF	5iqd_validation.cif.gz	83.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/iq/5iqd ftp://data.pdbj.org/pub/pdb/validation_reports/iq/5iqd	HTTPS FTP

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Related structure data

Related structure data	5bylSC 5iqaC 5iqbC 5iqcC 5iqeC 5iqfC 5iqgC 5iqhC 5iqiC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5iqh-1 5iqa-4 5iqh-2 6cgg-1 6cgg-4 6ch4-2 5byl-3 6ch4-3 5iqa-2 6cey-2 6cgg-3 6c5u-1 6cgd-3 5iqf-2 5byl-1 6c5u-3 5iqa-3 5iqf-3 5iqe-2 5iqb-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) 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) #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

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

Unit cell

Length a, b, c (Å)	90.220, 99.670, 93.400
Angle α, β, γ (deg.)	90.00, 104.90, 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	ASP	ASP	ASP	ASP	A	A	180 - 479	6 - 305
2	1	ASP	ASP	ASP	ASP	B	B	180 - 479	6 - 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	ASP	ASP	TYR	TYR	A	A	180 - 477	6 - 303
2	3	ASP	ASP	TYR	TYR	D	D	180 - 477	6 - 303
1	4	ALA	ALA	LYS	LYS	B	B	183 - 478	9 - 304
2	4	ALA	ALA	LYS	LYS	C	C	183 - 478	9 - 304
1	5	TYR	TYR	LYS	LYS	B	B	179 - 478	5 - 304
2	5	TYR	TYR	LYS	LYS	D	D	179 - 478	5 - 304
1	6	ALA	ALA	TYR	TYR	C	C	183 - 477	9 - 303
2	6	ALA	ALA	TYR	TYR	D	D	183 - 477	9 - 303

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 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
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, 1117 molecules

#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-RIO / RIBOSTAMYCIN / 5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-CYCLOHEXYLOXY ]-TETRAHYDRO-PYRAN-3,4-DIOL / (1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside Mass: 454.473 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₇H₃₄N₄O₁₀ / Comment: antibiotic*YM
#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.: 1098 / 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: 56.42 %
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 Details: ACCEL/BRUKER double crystal monochromator (DCM), featuring indirectly cryo-cooled first crystal and sagittally focusing second crystal
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 2.1→90.26 Å / Num. obs: 92940 / % possible obs: 99.7 % / Redundancy: 4.1 % / B_iso Wilson estimate: 37.3 Å² / CC_1/2: 0.995 / R_merge(I) obs: 0.095 / R_sym value: 0.127 / Net I/σ(I): 8
Reflection shell	Resolution: 2.1→2.14 Å / Redundancy: 3.2 % / R_merge(I) obs: 1.187 / Mean I/σ(I) obs: 1 / % possible all: 95.2

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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
REFMAC	5.8.0073	phasing
Coot	0.7.2	model building

Refinement

Method to determine structure:

FOURIER SYNTHESIS
Starting model: 5BYL

5byl

Resolution: 2.2→90.26 Å / Cor.coef. F_o:F_c: 0.969 / Cor.coef. F_o:F_c free: 0.954 / SU B: 11.119 / SU ML: 0.139 / Cross valid method: THROUGHOUT / ESU R: 0.214 / ESU R Free: 0.172 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20214	4078	5 %	RANDOM
R_work	0.16234	-	-	-
obs	0.16434	77029	99.91 %	-

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: 46.315 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.42 Å²	-0 Å²	-0.58 Å²
2-	-	1.05 Å²	-0 Å²
3-	-	-	-0.28 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→90.26 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9726	0	263	1098	11087

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.016	0.019	10274
X-RAY DIFFRACTION	r_bond_other_d	0.009	0.02	9371
X-RAY DIFFRACTION	r_angle_refined_deg	1.639	1.97	13940
X-RAY DIFFRACTION	r_angle_other_deg	1.358	3	21667
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.844	5	1202
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.266	25.617	543
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.859	15	1836
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.082	15	35
X-RAY DIFFRACTION	r_chiral_restr	0.101	0.2	1547
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.02	11706
X-RAY DIFFRACTION	r_gen_planes_other	0.007	0.02	2301
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	1.976	2.231	4766
X-RAY DIFFRACTION	r_mcbond_other	1.975	2.23	4765
X-RAY DIFFRACTION	r_mcangle_it	3.024	3.328	5955
X-RAY DIFFRACTION	r_mcangle_other	3.024	3.329	5956
X-RAY DIFFRACTION	r_scbond_it	2.849	2.469	5508
X-RAY DIFFRACTION	r_scbond_other	2.848	2.469	5509
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	4.531	3.586	7977
X-RAY DIFFRACTION	r_long_range_B_refined	9.41	20.058	12913
X-RAY DIFFRACTION	r_long_range_B_other	9.387	19.879	12833
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	18002	0.1
1	2	B	18002	0.1
2	1	A	17901	0.09
2	2	C	17901	0.09
3	1	A	17873	0.09
3	2	D	17873	0.09
4	1	B	17862	0.1
4	2	C	17862	0.1
5	1	B	18346	0.08
5	2	D	18346	0.08
6	1	C	17825	0.09
6	2	D	17825	0.09

LS refinement shell

Resolution: 2.2→2.257 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.342	292	-
R_work	0.298	5652	-
obs	-	-	99.71 %

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	1.3588	3.1098	0.8039	8.1207	-0.0964	4.848	-0.1564	0.0653	0.2083	-0.7403	0.114	0.6061	0.2231	-0.0071	0.0424	0.3622	0.0291	-0.0415	0.3628	-0.0071	0.224	46.723	-2.761	55.488
2	18.1735	-6.888	2.8966	10.0207	-7.3257	12.1048	0.4875	0.686	-0.0954	0.0468	-0.0926	0.0428	-0.4544	-0.8172	-0.3949	0.2982	-0.0319	0.1074	0.4537	-0.0279	0.2715	34.139	-1.848	63.311
3	4.8391	6.0749	-4.4273	17.1357	0.5968	12.8539	-0.3729	0.1586	-0.104	-0.2662	0.3919	0.819	0.1036	-0.7728	-0.019	0.1631	0.0066	0.0502	0.2466	0.0878	0.2366	44.113	-2.95	35.52
4	1.9232	0.2172	0.7367	2.3555	-1.365	5.2709	-0.0022	0.0308	0.1658	-0.299	-0.2056	-0.2178	0.0604	0.5344	0.2078	0.1152	0.0179	0.0859	0.3067	-0.0004	0.1469	54.993	2.354	51.143
5	13.2479	-8.2699	-5.815	17.3087	-0.8224	7.2158	0.2068	-0.1371	-0.4204	-0.2151	0.288	1.0852	-0.0737	-0.3248	-0.4948	0.2676	-0.0027	-0.0128	0.3802	0.0383	0.3345	42.078	0.19	49.68
6	22.7275	14.1877	33.3742	10.1056	26.518	74.8871	-0.3393	0.2704	-0.9392	-0.6374	0.3042	-0.2515	-2.5351	1.37	0.0351	0.2024	-0.0572	-0.109	0.0997	-0.0209	0.3107	44.813	13.034	51.932
7	2.5932	-1.0714	-0.0839	3.6397	-0.881	2.3962	0.0499	-0.0055	-0.1121	-0.0519	-0.0429	0.1438	0.0659	-0.0373	-0.007	0.053	-0.0303	0.0288	0.195	-0.0084	0.0912	46.26	-6.083	70.679
8	3.4806	-2.0639	0.4275	2.2179	-0.4862	1.5197	-0.0337	-0.055	0.2189	0.1138	-0.0144	0.0383	-0.238	0.0813	0.048	0.1382	-0.0175	0.0829	0.12	-0.0031	0.1934	29.224	11.039	70.693
9	7.213	2.5821	-1.4085	6.1058	-1.7672	4.4656	-0.0583	0.4168	-0.3285	-0.5048	-0.0353	-0.2795	0.2107	-0.0293	0.0935	0.1829	0.058	0.0769	0.224	-0.0291	0.2054	24.392	6.065	58.632
10	5.8	1.1954	4.0237	3.4935	-2.9405	7.1755	0.2252	-0.5769	-0.2909	0.252	0.0372	0.0311	-0.0982	-0.5067	-0.2624	0.2969	0.0561	0.0239	0.2779	0.0257	0.185	37.3	4.623	20.562
11	14.8728	1.9423	8.7957	1.7845	6.2917	22.5387	-0.103	-0.2564	-0.1112	0.1791	0.0996	0.0108	0.5945	0.1123	0.0034	0.2893	0.0302	0.0383	0.2412	0.03	0.2992	37.109	-8.858	14.136
12	25.1386	5.6403	-1.5251	27.6138	-4.5987	0.7807	0.9118	-0.5927	-1.7873	0.5829	-0.7376	1.2435	-0.1039	0.117	-0.1742	1.0216	0.0338	-0.1059	0.7447	0.0389	0.4927	37.83	2.835	40.838
13	2.0693	0.0251	0.584	1.6324	-0.4515	6.1152	-0.1535	-0.2052	0.2453	0.1452	0.0008	-0.0652	-0.6631	0.0532	0.1527	0.3609	0.0603	0.0215	0.1	-0.0059	0.1724	43.223	13.022	23.823
14	8.3541	-7.602	-4.8211	12.6949	0.4795	6.3974	-0.0114	0.1892	-0.7634	-0.248	-0.1045	0.697	0.2315	-0.3801	0.1159	0.2128	-0.0235	0.0116	0.1688	-0.0211	0.3167	39.975	0.445	27.042
15	13.4631	15.4386	4.3659	18.0431	3.4386	8.749	-0.4548	0.6393	-1.2516	-0.4644	0.5717	-1.4538	-0.574	1.2657	-0.1169	0.1718	0.0029	0.1705	0.3831	0.1763	0.4414	56.013	2.344	23.432
16	2.9664	-1.2933	0.9417	2.7214	-0.151	1.6627	-0.0996	0.1012	-0.0636	0.0356	0.1339	0.2113	-0.1039	-0.1633	-0.0344	0.1434	0.0263	0.0215	0.1356	0.0395	0.1257	33.744	2.811	5.595
17	1.8657	-0.9696	0.2046	3.1925	-0.7569	1.4856	-0.0065	0.0931	-0.0531	-0.0394	-0.0622	-0.0967	-0.0895	-0.0185	0.0687	0.0771	-0.0154	0.0509	0.1202	-0.0442	0.135	49.824	-15.231	7.794
18	3.8531	0.9691	1.6853	7.8006	2.4547	4.647	0.0835	-0.3264	0.1152	0.5649	-0.1122	0.4714	-0.0237	-0.2756	0.0286	0.1748	0.0114	0.0923	0.1675	-0.0076	0.1811	44.42	-18.665	20.333
19	1.8026	-4.593	1.5956	16.7032	-1.1423	3.5414	0.2206	0.1664	0.2451	-0.9815	-0.2776	-0.8636	-0.1986	-0.0979	0.0569	0.34	-0.048	0.1352	0.4123	-0.0811	0.3759	64.639	35.359	74.868
20	6.8389	2.9651	-19.4857	1.4775	-8.2675	55.7195	0.2005	-0.3962	-0.0245	0.3858	-0.0559	-0.1943	-0.4746	1.429	-0.1445	0.4682	0.1489	-0.1304	0.8894	-0.0208	0.6433	77.15	34.772	83.003
21	25.5243	29.5066	1.4393	34.5064	-0.5622	20.3278	-0.4151	-0.2496	-0.1182	-0.5092	-0.5345	-0.4911	-0.1176	0.5226	0.9496	0.3597	-0.0282	0.1269	0.6866	0.1195	0.5036	65.97	34.233	55.357
22	2.4383	-0.1545	-0.1804	1.7107	0.8947	6.4861	-0.07	0.242	-0.0566	-0.3087	-0.0453	0.0813	0.2096	-0.5858	0.1153	0.1211	-0.0501	0.0266	0.3318	-0.0434	0.2314	56.482	30.102	70.561
23	10.279	-4.3414	3.7499	13.2762	-0.6724	16.9144	0.0731	-0.5053	0.1792	-0.0824	0.1649	-0.8471	0.0574	0.6574	-0.238	0.223	-0.0772	0.0654	0.3508	-0.0031	0.2841	69.512	32.378	69.082
24	0.9119	6.9978	14.8266	53.706	113.7891	241.09	0.2134	0.0177	-0.0422	0.4211	0.3012	-0.3211	0.8927	0.3133	-0.5147	0.2474	-0.0365	0.0051	0.1198	0.1938	0.5024	66.265	19.573	73.642
25	2.3692	-0.9524	0.3375	2.9503	-1.0375	3.1383	-0.0659	-0.0231	0.2068	0.1048	0.0083	-0.0272	-0.273	-0.2185	0.0576	0.0692	0.0321	0.012	0.2318	-0.0507	0.2089	64.752	39.214	89.865
26	3.4278	-1.4965	-1.0109	1.7658	0.4012	1.2587	-0.1549	-0.0292	-0.2678	0.0003	0.0451	0.0919	0.1841	-0.1072	0.1098	0.0889	-0.0267	0.0633	0.1169	-0.0046	0.1633	82.315	22.252	91.342
27	5.5652	1.7678	0.8203	4.2286	0.9883	4.2332	-0.0894	0.2507	0.2209	-0.1377	-0.0247	0.1812	0.0931	-0.3732	0.1141	0.0877	0.0004	0.0401	0.1724	-0.0391	0.0928	87.302	26.417	79.272
28	11.2121	3.2688	1.8129	1.0608	0.254	0.9958	0.0613	-0.6057	0.0753	0.0912	-0.0313	0.0559	-0.1874	-0.3943	-0.03	0.2828	-0.0056	0.0615	0.3492	0.0095	0.229	74.506	28.909	40.317
29	14.97	16.1342	-0.3904	40.5188	-2.5197	15.2398	-0.0817	0.5202	-0.0214	1.3777	0.7415	0.0154	-1.0389	-0.2291	-0.6599	0.4946	-0.0748	0.1601	0.5079	-0.0989	0.3074	74.177	42.706	34.705
30	17.1669	6.3118	8.3214	14.3758	5.9891	4.7457	0.1747	-0.6713	0.5155	-0.5034	-0.0801	-1.2581	-0.0597	-0.2954	-0.0946	0.5515	-0.0021	0.14	0.6296	0.0075	0.2948	73.596	29.521	60.505
31	1.387	0.0687	-0.6352	2.7127	-0.7399	6.0593	-0.078	-0.266	-0.303	-0.051	0.0142	-0.0208	0.2232	-0.1815	0.0638	0.1491	-0.0299	0.0425	0.315	0.0058	0.278	68.729	20.094	43.07
32	42.7634	-17.7322	-3.4801	21.8003	5.9437	1.6902	0.7922	0.0899	2.8819	-0.8562	-0.4645	-1.4865	-0.2595	-0.0986	-0.3277	0.4544	-0.0324	0.0262	0.5079	0.0668	0.4475	71.653	32.561	46.729
33	2.072	4.3945	0.8396	48.0909	8.5043	1.5064	-0.3454	0.2602	0.672	0.6855	0.3258	0.2957	0.1141	0.0713	0.0196	0.4196	-0.0713	-0.1437	0.4679	-0.0504	0.3131	56.237	29.126	42.009
34	4.3308	-0.292	-0.3718	2.0262	-1.0191	1.8733	-0.056	0.1819	-0.1134	-0.178	0.0108	-0.1692	0.1614	0.1063	0.0452	0.1453	-0.004	0.1116	0.2716	-0.0448	0.1601	78.229	31.578	25.61
35	4.5998	-2.882	-0.6653	4.2356	0.3931	0.9399	-0.1955	0.0988	0.4833	0.297	0.1496	-0.2089	-0.1002	-0.0316	0.0459	0.1475	-0.0344	-0.0278	0.3041	0.0553	0.2308	61.563	48.944	28.403
36	8.7108	3.7979	-1.2658	8.7108	-2.8314	6.0347	-0.566	-0.778	0.5262	1.0811	0.2532	-0.7101	0.1098	0.4949	0.3127	0.397	0.1528	-0.204	0.4182	-0.0992	0.3528	66.934	52.164	40.811

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 - 911
4	X-RAY DIFFRACTION	2	A	600
5	X-RAY DIFFRACTION	3	A	180 - 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 - 318
12	X-RAY DIFFRACTION	7	A	367 - 431
13	X-RAY DIFFRACTION	8	A	319 - 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 - 911
19	X-RAY DIFFRACTION	11	B	600
20	X-RAY DIFFRACTION	12	B	179 - 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	230 - 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 - 479
31	X-RAY DIFFRACTION	19	C	500
32	X-RAY DIFFRACTION	19	C	700 - 702
33	X-RAY DIFFRACTION	19	C	900 - 911
34	X-RAY DIFFRACTION	20	C	600
35	X-RAY DIFFRACTION	21	C	183 - 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 - 911
49	X-RAY DIFFRACTION	29	D	600
50	X-RAY DIFFRACTION	30	D	179 - 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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