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

ID or keywords:

Entry

Database: PDB / ID: 5iqc

Title

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

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: 2.3 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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PDBx/mmCIF format	5iqc.cif.gz	540 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5iqc_validation.pdf.gz	3.8 MB	Display	wwPDB validaton report
Full document	5iqc_full_validation.pdf.gz	3.8 MB	Display
Data in XML	5iqc_validation.xml.gz	53.8 KB	Display
Data in CIF	5iqc_validation.cif.gz	75.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/iq/5iqc ftp://data.pdbj.org/pub/pdb/validation_reports/iq/5iqc	HTTPS FTP

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Related structure data

Related structure data	5bylSC 5iqaC 5iqbC 5iqdC 5iqeC 5iqfC 5iqgC 5iqhC 5iqiC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6cgg-2 5iqb-3 5iqe-1 5a34-3 5byl-4 6ch4-2 4xho-d 3t5c-1 2yoo-3 4und-2 5iqb-1 6ch4-1 6cgd-2 5iqe-2 5zrn-2 5iqf-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

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

3

C: Bifunctional AAC/APH

hetero molecules

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

4

D: Bifunctional AAC/APH

hetero molecules

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

Unit cell

Length a, b, c (Å)	89.780, 98.890, 93.860
Angle α, β, γ (deg.)	90.00, 105.51, 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	TYR	TYR	LYS	LYS	A	A	179 - 478	5 - 304
2	1	TYR	TYR	LYS	LYS	B	B	179 - 478	5 - 304
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	TYR	TYR	TYR	TYR	A	A	179 - 477	5 - 303
2	3	TYR	TYR	TYR	TYR	D	D	179 - 477	5 - 303
1	4	ALA	ALA	TYR	TYR	B	B	183 - 477	9 - 303
2	4	ALA	ALA	TYR	TYR	C	C	183 - 477	9 - 303
1	5	TYR	TYR	THR	THR	B	B	179 - 476	5 - 302
2	5	TYR	TYR	THR	THR	D	D	179 - 476	5 - 302
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 , 6 types, 780 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-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.: 9 / Source method: obtained synthetically / Formula: Mg
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 3 / Source method: isolated from a natural source / Formula: Cl
#6: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 758 / 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: 57.13 %
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	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→90.44 Å / Num. obs: 67678 / % possible obs: 96.2 % / Redundancy: 4.3 % / B_iso Wilson estimate: 44.1 Å² / CC_1/2: 0.993 / R_merge(I) obs: 0.092 / Net I/σ(I): 10.9
Reflection shell	Resolution: 2.3→2.35 Å / Redundancy: 4.3 % / R_merge(I) obs: 0.817 / Mean I/σ(I) obs: 1.6 / % possible all: 100

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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

Refinement

Method to determine structure:

FOURIER SYNTHESIS
Starting model: 5BYL

5byl

Resolution: 2.3→90.44 Å / Cor.coef. F_o:F_c: 0.965 / Cor.coef. F_o:F_c free: 0.944 / SU B: 15.42 / SU ML: 0.191 / Cross valid method: THROUGHOUT / ESU R: 0.31 / ESU R Free: 0.224 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.22853	3446	5.1 %	RANDOM
R_work	0.17895	-	-	-
obs	0.1815	64207	96.19 %	-

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: 56.437 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.02 Å²	0 Å²	-0.06 Å²
2-	-	-0.01 Å²	-0 Å²
3-	-	-	0.02 Å²

Refinement step

Cycle: LAST / Resolution: 2.3→90.44 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9772	0	284	758	10814

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.019	10326
X-RAY DIFFRACTION	r_bond_other_d	0.009	0.02	9436
X-RAY DIFFRACTION	r_angle_refined_deg	1.449	1.972	14013
X-RAY DIFFRACTION	r_angle_other_deg	1.311	3	21802
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.618	5	1196
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.593	25.709	550
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.707	15	1836
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	10.661	15	33
X-RAY DIFFRACTION	r_chiral_restr	0.084	0.2	1549
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	11712
X-RAY DIFFRACTION	r_gen_planes_other	0.006	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	2.744	3.787	4762
X-RAY DIFFRACTION	r_mcbond_other	2.743	3.787	4762
X-RAY DIFFRACTION	r_mcangle_it	4.005	5.663	5943
X-RAY DIFFRACTION	r_mcangle_other	4.005	5.664	5944
X-RAY DIFFRACTION	r_scbond_it	3.476	4.117	5564
X-RAY DIFFRACTION	r_scbond_other	3.476	4.117	5564
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	5.411	6.032	8063
X-RAY DIFFRACTION	r_long_range_B_refined	7.71	31.359	12734
X-RAY DIFFRACTION	r_long_range_B_other	7.708	31.313	12703
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	17796	0.09
1	2	B	17796	0.09
2	1	A	18012	0.09
2	2	C	18012	0.09
3	1	A	17611	0.09
3	2	D	17611	0.09
4	1	B	17673	0.1
4	2	C	17673	0.1
5	1	B	18039	0.08
5	2	D	18039	0.08
6	1	C	17550	0.09
6	2	D	17550	0.09

LS refinement shell

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

	R_factor	Num. reflection	% reflection
R_free	0.323	261	-
R_work	0.304	4938	-
obs	-	-	99.92 %

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	2.0032	1.025	3.5078	5.0047	0.0529	6.8216	0.065	0.0775	0.0635	-0.3385	-0.1295	0.2767	0.1507	0.2096	0.0645	0.1991	0.0519	0.015	0.2052	0.037	0.1187	45.591	-3.048	55.498
2	12.5332	10.8151	-5.3191	10.6577	-3.047	4.1523	-0.0702	-0.0317	0.1295	-0.0733	-0.1637	0.1729	0.101	-0.3066	0.2339	0.1443	0.0525	-0.0008	0.2513	-0.0237	0.2896	34.18	-1.043	62.297
3	5.4706	6.3088	4.3076	10.7508	1.1012	7.6942	0.1135	-0.1745	0.0679	0.0744	0.0059	0.2088	0.2236	-0.418	-0.1193	0.2828	-0.0005	0.0023	0.2206	-0.0354	0.1552	42.907	-3.013	35.01
4	1.428	0.579	0.428	1.8261	-1.1768	4.1968	-0.0175	-0.111	0.0399	-0.2483	-0.1727	-0.1947	-0.0006	0.4836	0.1902	0.0876	0.0526	0.0717	0.2457	0.0286	0.1055	53.933	2.251	51.316
5	9.6161	-4.924	-2.109	4.3582	-1.7541	4.8812	-0.2853	-0.0221	-0.5014	0.1305	0.1094	0.3027	0.1726	-0.09	0.1759	0.2381	0.0371	0.0606	0.1778	-0.0234	0.2416	41.111	-0.007	50.204
6	0.4283	1.6964	-1.2177	8.9996	-4.8507	3.4754	0.072	0.1052	-0.2089	0.4398	-0.75	-0.3753	-0.0596	-0.2723	0.678	0.1967	-0.1108	0.2009	0.676	-0.2405	0.3956	41.63	13.831	53.133
7	2.0428	-0.9209	0.2562	3.3952	-1.0792	1.7569	0.1273	-0.1108	-0.1008	-0.0366	-0.1078	0.0315	0.0808	-0.0831	-0.0195	0.0782	-0.0253	0.0107	0.1988	0.0161	0.0506	45.147	-6.111	70.868
8	3.0928	-1.8117	-0.6658	1.8527	-0.2811	1.3397	0.0336	-0.1729	0.185	0.2424	-0.0344	0.0612	-0.1816	0.107	0.0008	0.1238	-0.0204	0.0719	0.1656	-0.0046	0.1237	28.329	10.648	71.403
9	7.1931	4.3532	-1.9199	5.8852	-2.6168	2.8559	-0.1879	0.3241	-0.4501	-0.3468	0.1328	-0.4378	0.0127	-0.2124	0.0551	0.1071	0.0244	0.0712	0.184	-0.062	0.1139	23.683	5.836	59.213
10	8.16	2.2717	-3.5399	0.7755	-1.6189	4.3582	0.1341	-0.6074	-0.3956	0.0455	-0.1203	-0.0812	-0.0093	-0.0655	-0.0138	0.2369	0.0239	-0.0694	0.1831	0.005	0.1272	36.472	4.743	20.49
11	0.2896	0.4217	-1.4776	18.4565	-0.3764	7.7788	-0.1208	-0.0537	-0.0405	0.6417	0.0413	-0.2403	0.1059	0.2635	0.0794	0.2783	0.0528	-0.0129	0.1479	0.0418	0.1961	37.751	-7.543	14.55
12	10.7393	5.2311	-2.2448	2.7609	-1.0744	0.4715	-0.2333	-0.3317	-0.1548	-0.2319	0.0728	0.2196	0.0577	0.0925	0.1606	0.5119	0.1086	-0.0534	0.4992	0.0884	0.4426	35.219	1.806	44.273
13	1.4616	0.2465	0.5773	0.7081	0.0452	4.29	-0.1044	-0.1897	0.1026	0.0623	0.012	0.0253	-0.5464	0.1372	0.0923	0.2585	0.0468	-0.0285	0.0556	-0.0183	0.0795	42.395	13.111	23.884
14	11.854	-12.0225	-4.5821	16.5397	2.3919	2.9432	0.1594	0.432	-0.9002	-0.3647	-0.4432	1.0774	0.0573	-0.1373	0.2838	0.2215	0.0048	-0.059	0.1976	-0.0531	0.2345	39	0.451	26.819
15	0.6528	-2.9683	-5.3846	13.5005	24.4888	44.4216	-0.4078	-0.355	0.0302	-0.475	1.114	-0.1011	-0.857	2.9455	-0.7062	0.125	0.02	-0.0865	0.5229	0.071	0.2754	52.121	2.569	24.527
16	2.782	-1.1624	0.6164	2.0403	0.0449	1.2964	-0.187	0.0287	-0.0667	-0.0265	0.1846	0.1398	-0.0745	-0.0525	0.0024	0.1268	0.0127	-0.0236	0.047	0.0149	0.0578	33.626	3.066	5.24
17	1.5825	-1.3153	0.6401	3.1836	-0.491	0.952	0.0104	0.0633	-0.1122	-0.0025	-0.0413	0.0258	-0.0346	-0.0033	0.0309	0.0713	-0.0188	0.0305	0.078	-0.0424	0.0938	49.733	-14.521	7.414
18	3.9262	1.9077	3.7704	6.0817	2.5895	5.8109	0.0221	-0.6331	0.2252	0.5139	-0.0546	0.6299	0.0513	-0.3201	0.0326	0.1508	-0.0138	0.0985	0.183	-0.0277	0.1361	44.131	-17.626	20.056
19	0.5497	0.2296	-1.1927	6.4952	2.2611	3.781	-0.0359	-0.0279	-0.1678	-0.8027	-0.1884	-0.4232	-0.1651	-0.0286	0.2243	0.2582	0.0007	-0.059	0.2463	-0.0315	0.1897	63.098	35.382	74.811
20	0.475	2.2301	0.0083	25.1639	-8.5015	13.7211	-0.3193	-0.1135	-0.1591	-0.547	-0.1853	0.1384	-0.0295	0.8238	0.5046	0.2068	0.0926	0.1111	0.3478	0.0947	0.3629	74.705	33.952	82.474
21	3.3723	0.2272	1.715	3.1524	7.565	18.5699	0.0601	-0.3474	0.4924	-0.3021	0.4459	-0.2786	-0.7059	1.0721	-0.5059	0.241	-0.0276	-0.0403	0.3675	-0.0016	0.1921	64.449	34.059	55.573
22	1.7674	-0.2184	-0.1606	0.7	0.7795	3.9703	-0.0466	0.1199	-0.0046	-0.1456	-0.0804	0.1178	0.1538	-0.5095	0.127	0.0685	-0.0341	-0.0225	0.2819	-0.0666	0.1326	55.033	29.905	70.471
23	13.4308	-6.3405	-1.2824	4.3338	4.1372	9.4977	0.032	-0.0942	0.4019	-0.0562	0.2402	-0.2963	0.0331	0.4535	-0.2721	0.3229	-0.1338	0.0375	0.2757	-0.0632	0.2137	68.143	32.098	68.995
24	12.4683	-2.3576	-6.4357	6.8333	-1.7022	4.657	-0.6133	-0.4109	-0.4916	-0.5254	0.3831	0.2347	0.6283	0.0757	0.2302	0.2318	-0.0511	0.0261	0.1828	-0.0562	0.1992	67.704	17.74	72.616
25	1.79	-1.2571	0.1768	2.4445	-1.3391	2.6158	-0.1461	-0.1633	0.2058	0.1438	-0.0095	0.0203	-0.1999	-0.1138	0.1556	0.0297	0.0283	-0.0303	0.2417	-0.0784	0.1438	63.041	38.894	89.962
26	2.8913	-1.4912	-0.1851	1.1658	0.4868	2.1704	-0.0926	-0.1383	-0.2035	0.0417	-0.0151	0.0412	0.1549	-0.1897	0.1077	0.0743	-0.0162	0.0538	0.0406	-0.0083	0.1084	80.425	22.157	91.343
27	5.9043	1.9635	1.5588	4.0756	0.369	3.9302	-0.2825	0.207	0.2278	-0.2924	0.1576	0.3254	0.0094	-0.0265	0.1249	0.1009	0.0089	0.0149	0.1053	-0.0081	0.1174	85.511	26.662	79.211
28	6.8194	3.7535	-0.2467	2.1207	-0.0372	0.1871	0.2289	-0.4276	-0.1948	0.2005	-0.3731	0.0047	0.0494	-0.1182	0.1442	0.2613	-0.0042	0.0538	0.3027	-0.0458	0.2927	73.686	28.149	40.553
29	12.4515	1.1381	-0.0477	14.8273	-3.7664	0.963	0.1763	0.0451	0.0913	0.6681	-0.198	0.2265	-0.1606	0.063	0.0217	0.1693	-0.0232	0.0145	0.2434	-0.0593	0.2195	72.472	40.882	35.228
30	22.1901	3.9719	4.2957	0.7512	0.7594	0.835	-0.2591	-0.3529	0.2943	-0.0971	0.0832	-0.0622	-0.0632	-0.0999	0.1759	0.4517	-0.005	0.0529	0.4172	-0.0896	0.3472	72.354	29.407	60.598
31	0.9275	-0.1609	-1.1629	1.7575	-0.924	4.5995	-0.0515	-0.1538	-0.2504	-0.1243	-0.0161	-0.0411	0.2571	-0.1546	0.0676	0.1234	-0.0221	0.0023	0.2404	-0.0357	0.2112	67.743	19.551	43.304
32	6.2911	-7.7737	-4.4902	23.7308	0.9209	4.7262	-0.0935	-0.5852	0.0094	-0.0303	0.3558	0.0619	-0.1743	0.4371	-0.2623	0.2778	0.0077	-0.0843	0.3419	-0.0442	0.1633	71.058	29.793	46.933
33	15.7925	30.9912	-72.7123	60.8172	-142.6908	334.7847	-0.1255	-0.009	0.1042	-0.8805	0.2981	0.2091	2.0685	0.055	-0.1726	0.129	0.11	-0.1099	0.1163	-0.0998	0.099	57.0449	30.9976	46.6554
34	3.2108	-0.688	0.4607	2.0969	-0.7641	1.8586	0.0009	0.1565	-0.1272	-0.3508	-0.1031	-0.342	0.2527	0.0746	0.1022	0.1337	0.0058	0.1081	0.2661	-0.0546	0.1169	77.335	30.677	25.638
35	2.6156	-2.1414	-0.4965	3.8479	0.0788	0.579	-0.187	-0.0267	0.3082	0.1764	0.2664	-0.1417	0.0557	0.0296	-0.0794	0.0565	-0.0016	-0.0138	0.3124	0.0128	0.0452	60.915	47.889	27.737
36	4.578	3.8429	-3.151	5.824	-2.2001	8.9677	-0.4244	-0.4239	-0.0148	0.6111	0.3619	-0.3912	0.0723	0.6474	0.0624	0.4176	0.2366	-0.1589	0.4267	-0.0609	0.0688	66.021	50.841	40.497

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	179 - 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	175 - 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 - 478
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	230 - 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
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 - 477

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