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

ID or keywords:

Entry

Database: PDB / ID: 5iqh

Title

Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) S214A mutant in complex with GMPPNP and Magnesium

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: 2.25 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_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	5iqh.cif.gz	526.1 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5iqh_validation.pdf.gz	1.6 MB	Display	wwPDB validaton report
Full document	5iqh_full_validation.pdf.gz	1.6 MB	Display
Data in XML	5iqh_validation.xml.gz	54.6 KB	Display
Data in CIF	5iqh_validation.cif.gz	78.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/iq/5iqh ftp://data.pdbj.org/pub/pdb/validation_reports/iq/5iqh	HTTPS FTP

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Related structure data

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

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

1

A: Bifunctional AAC/APH

hetero molecules

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

2

B: Bifunctional AAC/APH

hetero molecules

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

3

C: Bifunctional AAC/APH

hetero molecules

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

4

D: Bifunctional AAC/APH

hetero molecules

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

Unit cell

Length a, b, c (Å)	90.220, 99.710, 93.280
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: _ / Beg auth comp-ID: ALA / Beg label comp-ID: ALA / Refine code: _

Dom-ID	Ens-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	A	A	183 - 477	9 - 303
2	1	TYR	TYR	B	B	183 - 477	9 - 303
1	2	LYS	LYS	A	A	183 - 478	9 - 304
2	2	LYS	LYS	C	C	183 - 478	9 - 304
1	3	THR	THR	A	A	183 - 476	9 - 302
2	3	THR	THR	D	D	183 - 476	9 - 302
1	4	LYS	LYS	B	B	183 - 478	9 - 304
2	4	LYS	LYS	C	C	183 - 478	9 - 304
1	5	THR	THR	B	B	183 - 476	9 - 302
2	5	THR	THR	D	D	183 - 476	9 - 302
1	6	TYR	TYR	C	C	183 - 477	9 - 303
2	6	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: 35932.199 Da / Num. of mol.: 4 / Fragment: C-terminal domain (UNP residues 175-479) / Mutation: S214A Source method: isolated from a genetically manipulated source Details: C-terminal domain of AAC(6')-Ie/APH(2'')-Ia bifunctional enzyme, residues 175-479. S214a Mutant 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: 35932.199 Da / Num. of mol.: 4 / Fragment: C-terminal domain (UNP residues 175-479) / Mutation: S214A
Source method: isolated from a genetically manipulated source
Details: C-terminal domain of AAC(6')-Ie/APH(2'')-Ia bifunctional enzyme, residues 175-479. S214a Mutant
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, 986 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-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 967 / 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: 2.82 Å³/Da / Density % sol: 56.32 %
Crystal grow	Temperature: 296 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 80-120mM MgCl2, 8% glycerol, 10% PEG 3350, 100mM HEPES pH 7.5

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 0.9795 Å
Detector	Type: RAYONIX MX-300 / Detector: CCD / Date: Feb 25, 2014
Radiation	Monochromator: ACCEL/BRUKER double crystal monochromator (DCM), featuring indirectly cryo-cooled first crystal and sagittally focusing second crystal Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 2.25→89.99 Å / Num. obs: 75692 / % possible obs: 96.6 % / Redundancy: 2 % / B_iso Wilson estimate: 42.2 Å² / CC_1/2: 0.985 / R_merge(I) obs: 0.074 / Net I/σ(I): 10.6
Reflection shell	Resolution: 2.25→2.3 Å / Redundancy: 1.9 % / R_merge(I) obs: 0.374 / Mean I/σ(I) obs: 2.4 / % possible all: 98.3

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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: 2.25→89.99 Å / Cor.coef. F_o:F_c: 0.969 / Cor.coef. F_o:F_c free: 0.952 / Cross valid method: THROUGHOUT / ESU R: 0.237 / ESU R Free: 0.182 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1991	3681	5.1 %	RANDOM
R_work	0.15884	-	-	-
obs	0.16091	69108	96.15 %	-

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: 48.856 Å²

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

Refinement step

Cycle: LAST / Resolution: 2.25→89.99 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9595	0	158	967	10720

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.016	0.019	9955
X-RAY DIFFRACTION	r_bond_other_d	0	0.02	9153
X-RAY DIFFRACTION	r_angle_refined_deg	1.615	1.968	13462
X-RAY DIFFRACTION	r_angle_other_deg	3.551	3	21144
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.727	5	1169
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.043	25.623	530
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.778	15	1811
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.774	15	33
X-RAY DIFFRACTION	r_chiral_restr	0.089	0.2	1470
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	11425
X-RAY DIFFRACTION	r_gen_planes_other	0.014	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	2.144	2.456	4670
X-RAY DIFFRACTION	r_mcbond_other	2.144	2.455	4669
X-RAY DIFFRACTION	r_mcangle_it	3.329	3.664	5826
X-RAY DIFFRACTION	r_mcangle_other	3.328	3.665	5827
X-RAY DIFFRACTION	r_scbond_it	3.148	2.798	5285
X-RAY DIFFRACTION	r_scbond_other	3.147	2.798	5285
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	4.973	4.06	7632
X-RAY DIFFRACTION	r_long_range_B_refined	9.066	21.589	12311
X-RAY DIFFRACTION	r_long_range_B_other	9.069	21.449	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	18061	0.08
1	2	B	18061	0.08
2	1	A	17849	0.1
2	2	C	17849	0.1
3	1	A	17880	0.09
3	2	D	17880	0.09
4	1	B	17737	0.11
4	2	C	17737	0.11
5	1	B	17856	0.09
5	2	D	17856	0.09
6	1	C	17567	0.11
6	2	D	17567	0.11

LS refinement shell

Resolution: 2.25→2.308 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.297	254	-
R_work	0.268	5205	-
obs	-	-	97.85 %

Refinement TLS params.

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

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.221	-1.4944	-0.3019	10.2507	1.2728	7.1223	0.1073	0.0101	-0.0187	-0.6788	-0.1107	0.1733	-0.0076	-0.0065	0.0034	0.1778	-0.0185	-0.0285	0.1415	-0.0015	0.1369	46.327	-3.596	55.171
2	5.2411	-1.6262	-3.6159	16.3189	-1.2231	3.6887	0.2412	-0.2232	-0.0386	0.0095	0.047	0.7286	0.024	-0.1034	-0.2882	0.1684	-0.0291	-0.0437	0.1649	0.0387	0.0979	44.823	-2.44	36.135
3	1.3202	0.3121	0.4265	2.7658	-0.9924	6.7151	0.0201	0.0878	0.145	-0.3677	-0.1631	-0.1335	0.0904	0.5864	0.143	0.1274	0.032	0.0896	0.3014	-0.0066	0.1352	54.702	2.129	51.06
4	9.0873	-6.392	-1.7122	7.6581	1.9383	5.1031	-0.134	-0.2987	-0.2872	0.1261	0.2968	0.7882	0.2464	-0.2947	-0.1627	0.2365	-0.025	0.0232	0.1967	0.0252	0.2912	41.788	-0.427	49.295
5	3.5527	-1.1643	6.0351	6.575	-10.11	30.3543	-0.0059	-0.2678	-0.2766	0.4758	-0.0403	0.5251	-0.8797	-0.181	0.0463	0.1701	-0.0558	0.0233	0.078	-0.0276	0.2841	43.852	14.403	51.744
6	2.7783	-1.1039	-0.0258	5.0938	-1.335	2.2659	0.0813	0.0507	-0.1585	-0.0808	-0.067	0.328	0.0701	-0.0123	-0.0144	0.0663	-0.0356	0.0428	0.1421	-0.0227	0.1108	45.756	-6.301	70.52
7	3.6841	-1.3985	0.4915	1.9651	-0.1014	0.9089	-0.0477	0.0071	0.2525	0.1518	0.0048	0.1802	-0.2119	-0.0009	0.043	0.1633	-0.0101	0.1325	0.1233	-0.0061	0.2557	28.841	11.032	70.485
8	9.5137	4.3371	-3.2728	7.0687	-3.363	5.8142	-0.1568	0.655	-0.2969	-0.5166	0.0918	-0.292	0.1517	0.0808	0.0651	0.1948	0.0316	0.0989	0.2374	-0.0231	0.2095	24.262	6.726	57.868
9	6.1978	0.1515	-0.6699	0.3054	-1.002	3.3235	-0.0896	-0.5197	-0.2477	0.052	0.0097	-0.0079	-0.1136	0.0541	0.0799	0.3615	0.0647	0.0458	0.2786	0.0434	0.28	36.655	4.776	20.711
10	21.4043	-2.1561	-5.8018	0.9703	-1.9277	10.0459	-0.082	-0.0301	-0.7428	-0.0962	0.1216	0.163	0.4067	-0.2493	-0.0395	0.3507	-0.0207	-0.009	0.2456	0.0593	0.1452	38.644	5.629	40.129
11	2.6731	0.1512	1.0924	1.8903	-0.2884	6.3886	-0.1314	-0.3969	0.2418	0.2443	0.004	-0.0295	-0.7099	-0.0213	0.1273	0.3589	0.0761	0.0274	0.1031	-0.0206	0.1566	43.065	13.133	23.831
12	1.4462	1.4244	-0.9213	1.4043	-0.9282	1.709	-0.1071	0.003	-0.2153	-0.1024	-0.0007	-0.1936	0.1426	-0.1075	0.1078	0.3499	0.0393	-0.0041	0.3354	-0.0254	0.4134	39.775	0.569	26.805
13	4.0839	8.8651	-8.4599	21.2364	-7.9596	72.2872	-0.071	0.0607	-0.1819	-0.201	0.2917	-0.5067	0.0273	0.6188	-0.2207	0.0644	0.0339	0.0313	0.2026	0.0112	0.1681	53.201	2.252	23.513
14	4.2213	-1.0516	0.856	2.5808	-0.3296	1.5951	-0.1162	0.0845	-0.2257	-0.0201	0.1361	0.2747	-0.0847	-0.1156	-0.02	0.1484	0.0357	0.0473	0.0862	0.0349	0.1512	33.721	2.86	5.546
15	1.9239	-1.4254	0.1462	4.2707	-1.1748	1.1031	0.038	0.1167	-0.1193	-0.0578	-0.0965	-0.0457	-0.0683	0.0057	0.0584	0.0913	-0.0011	0.064	0.0878	-0.0673	0.1829	49.821	-15.094	7.834
16	7.561	2.7598	3.4141	9.0218	1.618	5.701	-0.0684	-0.4778	0.3339	0.6554	-0.0848	0.7964	-0.2178	-0.4327	0.1532	0.183	0.0495	0.1492	0.186	-0.0526	0.2285	44.186	-18.697	20.203
17	3.3646	0.4086	2.1161	14.5147	-1.4854	5.7308	-0.303	0.227	-0.2812	-0.6627	0.0755	-0.6161	0.0102	0.2298	0.2274	0.2011	-0.0182	0.1135	0.2778	-0.0488	0.19	64.16	36.031	74.129
18	2.5334	5.4307	6.1999	15.6676	10.5645	17.1277	-0.0596	0.0607	0.0431	-0.2356	-0.2701	-0.425	-0.0718	0.3435	0.3297	0.1077	-0.0337	0.0747	0.2248	0.0828	0.2591	65.201	34.448	54.772
19	2.6069	-0.1657	-0.3573	2.0428	1.2732	7.0362	-0.1034	0.2888	-0.0715	-0.3989	-0.0671	0.0846	0.068	-0.4985	0.1704	0.1377	-0.0655	0.0311	0.2695	-0.0358	0.2001	55.895	30.178	70.024
20	0.1836	0.4294	0.69	13.5069	1.5037	4.0705	-0.0111	-0.0718	0.0354	-0.1396	0.1332	-0.6793	-0.1176	-0.0493	-0.122	0.0937	-0.0219	-0.006	0.1263	-0.0097	0.1687	66.798	33.691	67.91
21	2.7027	-0.9686	0.7628	3.2491	-1.2917	3.4219	-0.1122	-0.0616	0.2467	0.1058	-0.0354	-0.1436	-0.2672	-0.16	0.1475	0.0664	0.0127	0.0394	0.1529	-0.0602	0.2078	64.254	39.321	89.297
22	3.9985	-1.6993	-0.9882	1.912	0.0941	1.5621	-0.1024	-0.1197	-0.3148	-0.0011	0.0476	0.0492	0.1787	-0.1335	0.0548	0.093	-0.0225	0.0849	0.0695	-0.0009	0.1833	81.742	22.279	90.796
23	8.5698	3.4131	1.3081	6.3757	2.2594	7.3561	-0.3099	0.3314	0.2649	-0.4374	0.0382	0.4582	0.0439	-0.5194	0.2716	0.1289	0.0201	0.0413	0.155	-0.0097	0.1648	86.667	26.18	78.426
24	4.2905	4.1568	-0.8913	5.2951	2.102	7.1303	0.1031	-0.3435	0.0074	0.2033	-0.358	0.1198	0.1876	0.0395	0.255	0.2009	-0.0205	0.0774	0.3517	0.0242	0.1915	74.712	28.653	40.234
25	21.8902	-5.2227	-4.9092	8.2014	1.5618	5.3384	0.1372	-0.3397	0.3978	-0.2143	-0.0291	-1.0326	-0.3578	-0.2458	-0.108	0.1998	-0.0746	0.0056	0.2	-0.0218	0.1495	72.148	26.749	59.412
26	2.1676	0.1824	-1.1234	2.0012	-1.4362	7.2936	-0.1289	-0.3384	-0.3341	0.0371	-0.0779	-0.009	0.2287	-0.1062	0.2067	0.1886	-0.0549	0.0947	0.2572	0.0041	0.2663	68.381	20.047	42.737
27	13.6263	-2.8239	2.8482	1.961	0.1555	5.8443	0.3215	0.0638	0.3538	-0.2203	-0.4546	0.1983	-0.1882	-0.0782	0.133	0.2034	-0.018	0.0235	0.2471	-0.0152	0.2098	70.079	31.881	45.889
28	0.157	0.7315	3.1988	38.2821	31.5794	84.4943	-0.0275	-0.0192	0.0184	0.166	0.1392	0.0353	0.3267	-0.2518	-0.1117	0.0581	-0.0113	-0.0098	0.2428	-0.0366	0.1348	57.914	30.612	42.563
29	5.5254	0.0153	0.0629	2.2838	-1.4481	2.6703	-0.0574	0.1384	-0.0439	-0.1915	-0.0717	-0.2695	0.224	0.1495	0.1292	0.1682	-0.0173	0.1421	0.2292	-0.0583	0.1827	78.068	31.554	25.365
30	4.5574	-2.5158	-0.3672	4.1622	-0.0957	1.0402	-0.281	-0.0166	0.653	0.3037	0.2425	-0.2014	-0.043	-0.0164	0.0384	0.1558	-0.025	-0.01	0.2899	0.0104	0.2315	61.614	49.136	28.109
31	9.2576	6.4372	-3.6476	10.3974	-5.4647	10.2625	-0.4144	-0.9873	0.3721	1.3053	0.0571	-0.7552	-0.2335	0.7373	0.3574	0.5071	0.2262	-0.2139	0.6107	-0.1821	0.3677	66.758	52.277	40.94

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	182 - 187
5	X-RAY DIFFRACTION	3	A	188 - 207
6	X-RAY DIFFRACTION	3	A	217 - 229
7	X-RAY DIFFRACTION	3	A	237 - 277
8	X-RAY DIFFRACTION	4	A	208 - 216
9	X-RAY DIFFRACTION	5	A	230 - 236
10	X-RAY DIFFRACTION	6	A	278 - 318
11	X-RAY DIFFRACTION	6	A	367 - 431
12	X-RAY DIFFRACTION	7	A	319 - 366
13	X-RAY DIFFRACTION	7	A	432 - 447
14	X-RAY DIFFRACTION	8	A	448 - 478
15	X-RAY DIFFRACTION	9	B	500
16	X-RAY DIFFRACTION	9	B	700 - 702
17	X-RAY DIFFRACTION	9	B	900 - 911
18	X-RAY DIFFRACTION	10	B	183 - 187
19	X-RAY DIFFRACTION	11	B	188 - 207
20	X-RAY DIFFRACTION	11	B	217 - 229
21	X-RAY DIFFRACTION	11	B	237 - 277
22	X-RAY DIFFRACTION	12	B	208 - 216
23	X-RAY DIFFRACTION	13	B	230 - 236
24	X-RAY DIFFRACTION	14	B	278 - 318
25	X-RAY DIFFRACTION	14	B	367 - 431
26	X-RAY DIFFRACTION	15	B	319 - 366
27	X-RAY DIFFRACTION	15	B	432 - 447
28	X-RAY DIFFRACTION	16	B	448 - 479
29	X-RAY DIFFRACTION	17	C	500
30	X-RAY DIFFRACTION	17	C	700 - 702
31	X-RAY DIFFRACTION	17	C	900 - 911
32	X-RAY DIFFRACTION	18	C	183 - 187
33	X-RAY DIFFRACTION	19	C	188 - 207
34	X-RAY DIFFRACTION	19	C	217 - 229
35	X-RAY DIFFRACTION	19	C	237 - 277
36	X-RAY DIFFRACTION	20	C	208 - 216
37	X-RAY DIFFRACTION	21	C	278 - 318
38	X-RAY DIFFRACTION	21	C	367 - 431
39	X-RAY DIFFRACTION	22	C	319 - 366
40	X-RAY DIFFRACTION	22	C	432 - 447
41	X-RAY DIFFRACTION	23	C	448 - 478
42	X-RAY DIFFRACTION	24	D	500
43	X-RAY DIFFRACTION	24	D	700 - 702
44	X-RAY DIFFRACTION	24	D	900 - 911
45	X-RAY DIFFRACTION	25	D	183 - 187
46	X-RAY DIFFRACTION	26	D	188 - 207
47	X-RAY DIFFRACTION	26	D	217 - 229
48	X-RAY DIFFRACTION	26	D	237 - 277
49	X-RAY DIFFRACTION	27	D	208 - 216
50	X-RAY DIFFRACTION	28	D	230 - 236
51	X-RAY DIFFRACTION	29	D	278 - 318
52	X-RAY DIFFRACTION	29	D	367 - 431
53	X-RAY DIFFRACTION	30	D	319 - 366
54	X-RAY DIFFRACTION	30	D	432 - 447
55	X-RAY DIFFRACTION	31	D	448 - 477

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