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

ID or keywords:

Entry

Database: PDB / ID: 5iqb

Title

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

Components

Bifunctional AAC/APH

Keywords

TRANSFERASE /

Kinase /

Antibiotic /

Aminoglycoside / Resistance

Function / homology

Function and homology information

aminoglycoside phosphotransferase activity / aminoglycoside 2''-phosphotransferase / acyltransferase activity, transferring groups other than amino-acyl groups /

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: 2.3 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 Category: chem_comp_atom / chem_comp_bond ...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: _citation.journal_id_CSD / _database_2.pdbx_DOI ..._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_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 / _pdbx_struct_oper_list.symmetry_operation / _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

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/iq/5iqb ftp://data.pdbj.org/pub/pdb/validation_reports/iq/5iqb	HTTPS FTP

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Related structure data

Related structure data	5bylSC 5iqaC 5iqcC 5iqdC 5iqeC 5iqfC 5iqgC 5iqhC 5iqiC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6cey-4 5iqc-3 6cgd-1 6cav-4 4ork-1 5iqi-1 6cgg-4 3tih-2 6cav-3 6c5u-2 5iqc-1 5iqh-1 6cgg-2 6cav-1 5iqa-1 5iqe-3 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	#146 - Feb 2012 Aminoglycoside Antibiotics similarity (6) #226 - Oct 2018 Aminoglycoside Antibiotics and Resistance similarity (1) #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&software
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&software
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&software
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&software
37 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	89.430, 99.220, 93.510
Angle α, β, γ (deg.)	90.00, 105.46, 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: 0 / Refine code: 0

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	THR	THR	LYS	LYS	A	A	184 - 478	10 - 304
2	1	THR	THR	LYS	LYS	B	B	184 - 478	10 - 304
1	2	THR	THR	LYS	LYS	A	A	184 - 478	10 - 304
2	2	THR	THR	LYS	LYS	C	C	184 - 478	10 - 304
1	3	THR	THR	ARG	ARG	A	A	184 - 475	10 - 301
2	3	THR	THR	ARG	ARG	D	D	184 - 475	10 - 301
1	4	THR	THR	LYS	LYS	B	B	184 - 478	10 - 304
2	4	THR	THR	LYS	LYS	C	C	184 - 478	10 - 304
1	5	ALA	ALA	ARG	ARG	B	B	183 - 475	9 - 301
2	5	ALA	ALA	ARG	ARG	D	D	183 - 475	9 - 301
1	6	THR	THR	ARG	ARG	C	C	184 - 475	10 - 301
2	6	THR	THR	ARG	ARG	D	D	184 - 475	10 - 301

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: UNP residues 52-147 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: UNP residues 52-147
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, 785 molecules

#2: Chemical	ChemComp-GNP / PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER / 5'-Guanylyl imidodiphosphate 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-KAN / KANAMYCIN A / Kanamycin A Mass: 484.499 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₈H₃₆N₄O₁₁ / Comment: antibiotic*YM
#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 / Chloride Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 766 / 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: 2.78 Å³/Da / Density % sol: 55.77 %
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→90.13 Å / Num. obs: 69207 / % possible obs: 99 % / Redundancy: 4.3 % / B_iso Wilson estimate: 49.6 Å² / CC_1/2: 0.996 / R_merge(I) obs: 0.085 / Net I/σ(I): 9.8
Reflection shell	Resolution: 2.3→2.35 Å / Redundancy: 4.3 % / R_merge(I) obs: 1.093 / Mean I/σ(I) obs: 1.5 / % possible all: 98.1

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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: 2.3→90.13 Å / Cor.coef. F_o:F_c: 0.97 / Cor.coef. F_o:F_c free: 0.952 / SU B: 14.608 / SU ML: 0.171 / Cross valid method: THROUGHOUT / ESU R: 0.267 / ESU R Free: 0.199 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21071	3504	5.1 %	RANDOM
R_work	0.16667	-	-	-
obs	0.16893	65703	98.85 %	-

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: 58.064 Å²

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

Refinement step

Cycle: LAST / Resolution: 2.3→90.13 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9569	0	271	766	10606

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.014	0.019	10084
X-RAY DIFFRACTION	r_bond_other_d	0.007	0.02	9226
X-RAY DIFFRACTION	r_angle_refined_deg	1.496	1.971	13673
X-RAY DIFFRACTION	r_angle_other_deg	1.19	3	21322
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.632	5	1162
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.53	25.53	528
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.923	15	1808
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	12.608	15	35
X-RAY DIFFRACTION	r_chiral_restr	0.086	0.2	1520
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	11379
X-RAY DIFFRACTION	r_gen_planes_other	0.007	0.02	2248
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	2.343	3.267	4651
X-RAY DIFFRACTION	r_mcbond_other	2.343	3.267	4650
X-RAY DIFFRACTION	r_mcangle_it	3.397	4.89	5800
X-RAY DIFFRACTION	r_mcangle_other	3.396	4.89	5801
X-RAY DIFFRACTION	r_scbond_it	3.337	3.575	5433
X-RAY DIFFRACTION	r_scbond_other	3.337	3.575	5434
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	5.108	5.234	7870
X-RAY DIFFRACTION	r_long_range_B_refined	8.225	27.642	12305
X-RAY DIFFRACTION	r_long_range_B_other	8.198	27.533	12256
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	18197	0.08
1	2	B	18197	0.08
2	1	A	18001	0.08
2	2	C	18001	0.08
3	1	A	17800	0.07
3	2	D	17800	0.07
4	1	B	17841	0.09
4	2	C	17841	0.09
5	1	B	17961	0.06
5	2	D	17961	0.06
6	1	C	17512	0.09
6	2	D	17512	0.09

LS refinement shell

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

	R_factor	Num. reflection	% reflection
R_free	0.326	254	-
R_work	0.3	4768	-
obs	-	-	97.91 %

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	12.3743	-10.3137	3.9424	9.7493	-4.7317	10.511	0.8608	0.6515	-0.0583	-0.9486	-0.5333	0.3578	0.9139	0.8663	-0.3274	0.3439	-0.0409	-0.1429	0.3073	0.0302	0.1593	45.243	-3.136	55.451
2	25.3597	9.8617	-1.9497	8.0637	-3.9639	2.5818	0.1102	-0.0412	0.6709	-0.0525	0.0446	0.4004	0.0629	-0.0624	-0.1548	0.1845	-0.0108	0.0059	0.2288	-0.0051	0.2439	34.026	-0.936	62.367
3	1.8647	4.2294	-4.2508	10.5313	-6.7739	19.1867	0.0454	0.2664	0.1815	-0.0592	0.3715	0.4082	-0.0442	-1.4722	-0.4169	0.4825	0.058	-0.0456	0.5536	-0.1007	0.3395	44.812	-1.939	36.18
4	1.9044	-0.0448	1.4332	3.3438	-1.6791	7.2561	0.0528	0.0497	0.1558	-0.409	-0.2636	-0.2809	0.1567	0.6392	0.2107	0.0885	0.0249	0.0831	0.2753	0.0042	0.0918	53.725	2.039	51.139
5	22.0811	-10.9995	-3.7565	9.3697	6.4965	7.5039	-0.1338	-0.5159	-0.9952	-0.1524	0.0882	1.067	0.0051	-0.4818	0.0456	0.3527	-0.0615	-0.1982	0.3464	0.1414	0.628	40.657	0.009	49.376
6	8.3419	-10.3681	-2.0559	28.5894	-4.8474	4.0713	0.0891	0.4653	-0.3513	1.0964	-0.8688	-0.7514	-0.4987	0.0749	0.7798	0.3544	-0.0395	-0.0442	0.3157	0.029	0.4568	43.694	14.056	52.42
7	2.9365	-1.4301	0.1228	6.2562	-1.751	3.3567	0.0816	0.0274	-0.1469	-0.0715	-0.0736	0.3148	0.079	-0.0133	-0.0081	0.018	-0.0323	0.0061	0.1313	-0.0177	0.0287	44.876	-6.064	70.724
8	5.3678	-2.8281	1.1035	2.687	-0.7986	2.8845	-0.061	0.0493	0.3643	0.3422	-0.0105	0.132	-0.3355	0.0402	0.0714	0.1373	-0.0183	0.1191	0.1044	-0.0165	0.1829	28.265	11.007	70.933
9	9.8464	5.5971	-3.0329	8.8998	-4.2297	7.2493	-0.2224	0.5931	-0.3242	-0.6974	0.1557	-0.5245	0.2478	-0.0397	0.0666	0.1082	0.0455	0.1094	0.2935	-0.0747	0.205	23.793	6.403	58.396
10	1.8791	3.0686	-1.0523	5.4459	-2.055	0.85	-0.0297	-0.0597	-0.0745	-0.0204	-0.0308	-0.1446	-0.0084	-0.0186	0.0605	0.2761	0.0473	-0.0377	0.2723	-0.0066	0.1113	36.446	4.667	20.562
11	7.2584	11.3809	2.269	19.8053	-0.5946	9.7124	-0.1662	-0.0288	-0.3803	-0.1757	-0.0189	-0.6738	-0.0007	0.0489	0.1852	0.3354	0.0605	0.088	0.2033	0.0412	0.3276	37.841	-7.281	14.864
12	34.0638	0.4592	-9.6316	0.0069	-0.1537	6.8745	0.0259	-0.3622	-0.5007	-0.0111	-0.0009	0.0045	0.1612	-0.4915	-0.0251	0.436	0.011	-0.0755	0.2874	0.0752	0.2878	37.7	5.811	40.371
13	3.0243	-0.4701	0.8357	2.4406	-0.1787	7.2827	-0.1063	-0.3747	0.3028	0.0311	-0.007	-0.0151	-0.6953	0.1257	0.1133	0.3413	0.0493	0.0016	0.0679	-0.0358	0.0993	42.35	13.108	23.94
14	4.1904	-1.7876	-2.5944	13.7464	0.149	1.6812	-0.0113	0.0878	-0.4193	-0.6918	-0.1946	1.3564	0.0836	-0.0245	0.2059	0.3943	0.0185	-0.0484	0.3481	0.0024	0.717	39.128	0.489	26.92
15	9.5348	-16.5598	-2.819	43.9727	-2.2182	4.1737	-0.2769	-0.3154	-0.0796	0.0973	-0.0562	-0.594	0.2286	0.3609	0.3332	0.2753	-0.0842	-0.0417	0.4127	0.03	0.3237	53.424	2.469	23.443
16	5.5913	-1.105	0.687	2.9102	0.0261	2.7299	0.0211	0.2786	-0.2475	-0.0404	0.0336	0.2674	-0.0453	-0.1711	-0.0547	0.2112	0.0753	-0.035	0.0584	-0.0104	0.0653	33.49	2.931	5.431
17	2.752	-1.7974	0.702	5.7785	-1.2472	1.9517	0.1205	0.079	-0.0909	-0.066	-0.3686	0.1205	-0.0901	-0.0841	0.2481	0.054	-0.0131	0.0237	0.1172	-0.0994	0.1276	49.446	-14.701	7.581
18	7.571	2.7169	6.1944	11.3823	2.7079	7.0932	0.3878	-1.1524	0.5888	1.17	-0.6807	1.2183	0.1447	-0.8178	0.2928	0.2245	-0.1098	0.2356	0.3495	-0.1576	0.254	43.876	-17.869	20.156
19	13.0869	-8.9662	2.7076	9.6539	-1.6971	1.2494	0.0675	-0.0586	0.2024	-0.3929	-0.0584	-0.2838	-0.2423	-0.1413	-0.0091	0.2557	-0.039	0.0185	0.2749	-0.0398	0.1514	63.186	35.51	74.35
20	2.0814	2.1317	4.9663	2.1991	5.0941	11.862	-0.0099	-0.006	0.0289	0.0405	-0.0654	0.0413	0.0326	-0.0064	0.0753	0.3018	-0.0741	-0.0667	0.3931	0.0355	0.3684	74.282	33.436	81.5
21	34.2735	8.7979	-0.9099	2.3474	-0.3632	0.2215	-0.475	0.6884	0.4994	-0.1778	0.1215	-0.1149	0.058	0.0315	0.3535	0.4942	-0.0184	0.1083	0.4264	0.1104	0.6893	64.041	34.104	54.632
22	3.434	-0.8661	-0.2573	2.8228	0.8881	7.8141	-0.0159	0.287	-0.1229	-0.4332	-0.1819	0.1993	0.1283	-0.848	0.1977	0.0967	-0.0643	0.0067	0.3999	-0.0564	0.177	54.964	30.103	70.087
23	20.1869	-9.1492	-0.0001	8.1379	4.2973	7.4199	-0.1975	-0.4833	0.7138	-0.2478	0.2922	-1.1382	0.2075	0.0663	-0.0947	0.2695	-0.0467	0.1318	0.2794	-0.0049	0.4768	67.934	32.101	68.692
24	3.6978	15.5983	13.941	67.6459	60.3284	53.9724	0.2763	0.0065	-0.114	0.3186	-0.0462	-0.4827	0.2379	-0.2999	-0.2302	0.3492	0.2077	-0.0859	0.6559	0.035	0.4474	65.215	19.666	70.167
25	3.6718	-1.5321	0.8168	3.7626	-1.588	6.929	-0.1828	-0.0836	0.382	0.1785	0.0347	-0.0917	-0.6805	-0.2153	0.1482	0.0796	0.031	-0.0034	0.2286	-0.0706	0.1202	63.178	38.965	89.496
26	5.1216	-2.4723	-1.774	2.2944	0.7601	3.178	-0.2296	-0.0212	-0.3857	0.0308	0.0928	0.0995	0.3634	-0.3319	0.1369	0.089	-0.0448	0.0704	0.053	-0.0108	0.0897	80.487	22.149	91.098
27	11.1416	3.1582	2.5563	7.3217	1.4832	8.8122	-0.1863	0.3166	0.3083	-0.3757	-0.1114	0.545	-0.0811	-0.638	0.2976	0.0856	0.0309	0.0329	0.1021	-0.0048	0.1051	85.437	26.454	79.001
28	14.146	3.0747	0.5624	2.1947	2.4076	3.4747	-0.0392	-1.3921	-0.4261	0.2758	-0.2304	0.0898	0.3983	-0.032	0.2696	0.2085	0.0294	0.0689	0.4693	0.0633	0.1217	73.43	28.637	40.114
29	8.2726	11.2814	-5.4366	23.5051	-2.088	7.1272	0.2079	0.1083	-0.086	0.5605	-0.2559	-0.0826	-0.0631	-0.3117	0.0479	0.2265	0.0105	0.002	0.2767	-0.0192	0.2096	72.119	40.774	35.145
30	4.99	-0.8345	1.6176	0.151	-0.2695	0.6526	-0.2264	0.1632	0.3075	0.0072	0.0362	-0.0538	-0.2964	-0.0302	0.1902	0.6271	-0.0369	0.0135	0.5133	0.0415	0.3568	72.213	28.806	59.529
31	2.6513	-0.4129	-1.1184	3.2893	-0.6951	8.3879	-0.1336	-0.2665	-0.3282	-0.0001	-0.08	-0.1169	0.3817	-0.2474	0.2136	0.1586	-0.0978	0.0947	0.3257	-0.0022	0.2607	67.49	19.891	42.848
32	35.2312	-0.748	2.1406	10.0289	-7.1805	5.2303	-0.3381	-0.2583	0.0306	0.1008	0.1277	-0.2401	-0.1083	-0.0583	0.2104	0.3368	-0.0804	-0.0263	0.395	-0.0515	0.1773	71.959	29.019	46.833
33	8.5629	7.2262	-18.8484	19.9646	9.8193	89.5034	0.075	-0.4755	0.1142	-0.136	-0.0926	0.1585	-0.5425	1.2513	0.0176	0.2861	0.1008	-0.0036	0.5806	-0.0755	0.4357	57.049	30.782	42.423
34	6.1347	-0.5561	0.3618	2.6824	-1.0759	3.4802	-0.075	0.1842	-0.1871	-0.3187	-0.0716	-0.3117	0.348	0.0979	0.1466	0.1801	-0.0208	0.1427	0.284	-0.0477	0.1274	77.056	31.112	25.305
35	4.2329	-2.4364	-1.1353	5.5979	-0.2423	1.7607	-0.1398	-0.1132	0.5037	0.2612	0.2619	-0.0382	0.0461	0.0221	-0.1221	0.0748	-0.0221	0.0131	0.4311	0.0226	0.1315	60.759	48.314	27.663
36	8.6224	2.525	-1.4487	8.2459	-0.3612	10.0216	-0.0918	-0.8885	0.0051	1.3171	0.0123	-0.8469	0.07	0.5331	0.0796	0.3859	0.1126	-0.1133	0.6989	-0.0488	0.2675	65.684	50.469	40.752

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 - 909
4	X-RAY DIFFRACTION	2	A	600
5	X-RAY DIFFRACTION	3	A	184 - 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 - 478
16	X-RAY DIFFRACTION	10	B	500
17	X-RAY DIFFRACTION	10	B	700 - 702
18	X-RAY DIFFRACTION	10	B	900 - 909
19	X-RAY DIFFRACTION	11	B	600
20	X-RAY DIFFRACTION	12	B	183 - 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 - 909
34	X-RAY DIFFRACTION	20	C	600
35	X-RAY DIFFRACTION	21	C	184 - 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 - 478
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	180 - 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 - 476

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