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

ID or keywords:

Entry

Database: PDB / ID: 5iqi

Title

Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) Y237F mutant in complex with GMPPNP and Magnesium

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 /

FOURIER SYNTHESIS / Resolution: 2.15 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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Validation report

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

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Related structure data

Related structure data	5bylSC 5iqaC 5iqbC 5iqcC 5iqdC 5iqeC 5iqfC 5iqgC 5iqhC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6ch4-1 5iqa-1 5iqc-3 6c5u-2 6cav-4 5iqb-1 5iqf-2 5iqh-1 6cgg-3 5iqb-4 5iqf-4 6cgd-1 4ork-1 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
36.5 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
36.5 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
36.5 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
36.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	90.169, 99.740, 92.970
Angle α, β, γ (deg.)	90.00, 105.10, 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 / End auth comp-ID: LYS / End label comp-ID: LYS / Refine code: 0

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ASN	ASN	A	A	182 - 478	8 - 304
2	1	ASN	ASN	B	B	182 - 478	8 - 304
1	2	ALA	ALA	A	A	183 - 478	9 - 304
2	2	ALA	ALA	C	C	183 - 478	9 - 304
1	3	ASN	ASN	A	A	182 - 478	8 - 304
2	3	ASN	ASN	D	D	182 - 478	8 - 304
1	4	ALA	ALA	B	B	183 - 478	9 - 304
2	4	ALA	ALA	C	C	183 - 478	9 - 304
1	5	TYR	TYR	B	B	179 - 478	5 - 304
2	5	TYR	TYR	D	D	179 - 478	5 - 304
1	6	ALA	ALA	C	C	183 - 478	9 - 304
2	6	ALA	ALA	D	D	183 - 478	9 - 304

NCS ensembles :

ID
1
2
3
4
5
6

#1: Protein	Bifunctional AAC/APH Mass: 35932.199 Da / Num. of mol.: 4 / Fragment: C-terminal domain (UNP residues 175-479) / Mutation: Y237F Source method: isolated from a genetically manipulated source Details: C-terminal domain of AAC(6')-Ie/APH(2'')-Ia bifunctional enzyme, residues 175-479 Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: aacA-aphD, R015, VRA0030 / Plasmid: pET-22b-APH(2'')-Ia / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(LDE3) References: UniProt: P0A0C1, Transferases; Acyltransferases; Transferring groups other than aminoacyl groups, Transferases; Transferring phosphorus-containing groups; Phosphotransferases with an alcohol group as acceptor
#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-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1323 / 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: 2.81 Å³/Da / Density % sol: 56.2 %
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: ROTATING ANODE / Type: RIGAKU MICROMAX-007 / Wavelength: 1.5418 Å
Detector	Type: RIGAKU SATURN 944+ / Detector: CCD / Date: Feb 4, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 2.15→89.76 Å / Num. obs: 86424 / % possible obs: 99.8 % / Redundancy: 3.4 % / B_iso Wilson estimate: 34.2 Å² / CC_1/2: 0.996 / R_merge(I) obs: 0.082 / Net I/σ(I): 8.4
Reflection shell	Resolution: 2.15→2.19 Å / Redundancy: 3 % / R_merge(I) obs: 0.623 / Mean I/σ(I) obs: 1.6 / % possible all: 97.2

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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
Coot	0.7.2	model building

Refinement

Method to determine structure:

FOURIER SYNTHESIS
Starting model: 5BYL

5byl

Resolution: 2.15→89.76 Å / Cor.coef. F_o:F_c: 0.97 / Cor.coef. F_o:F_c free: 0.951 / Cross valid method: THROUGHOUT / ESU R: 0.202 / ESU R Free: 0.171 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2108	4328	5 %	RANDOM
R_work	0.16739	-	-	-
obs	0.16957	81863	99.7 %	-

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: 46.623 Å²

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

Refinement step

Cycle: LAST / Resolution: 2.15→89.76 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9712	0	139	1323	11174

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.02	10086
X-RAY DIFFRACTION	r_bond_other_d	0	0.02	9227
X-RAY DIFFRACTION	r_angle_refined_deg	1.631	1.979	13652
X-RAY DIFFRACTION	r_angle_other_deg	3.554	3	21317
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.612	5	1189
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.017	25.603	539
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.945	15	1829
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.697	15	34
X-RAY DIFFRACTION	r_chiral_restr	0.094	0.2	1487
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	11395
X-RAY DIFFRACTION	r_gen_planes_other	0.014	0.02	2299
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	1.856	2.301	4747
X-RAY DIFFRACTION	r_mcbond_other	1.855	2.3	4746
X-RAY DIFFRACTION	r_mcangle_it	2.842	3.436	5933
X-RAY DIFFRACTION	r_mcangle_other	2.842	3.436	5934
X-RAY DIFFRACTION	r_scbond_it	2.815	2.606	5339
X-RAY DIFFRACTION	r_scbond_other	2.814	2.606	5336
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	4.416	3.795	7715
X-RAY DIFFRACTION	r_long_range_B_refined	9.631	21.613	13435
X-RAY DIFFRACTION	r_long_range_B_other	9.607	21.345	13319
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	18071	0.09
1	2	B	18071	0.09
2	1	A	18231	0.1
2	2	C	18231	0.1
3	1	A	17814	0.09
3	2	D	17814	0.09
4	1	B	17924	0.1
4	2	C	17924	0.1
5	1	B	18203	0.08
5	2	D	18203	0.08
6	1	C	17682	0.1
6	2	D	17682	0.1

LS refinement shell

Resolution: 2.15→2.206 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.294	297	-
R_work	0.282	5936	-
obs	-	-	97.9 %

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	1.3435	0.509	1.4682	1.9398	-1.9721	5.2688	-0.277	0.269	0.4326	-0.4697	0.2531	0.4646	0.1907	0.0815	0.0238	0.3801	-0.0321	-0.0721	0.3582	0.0562	0.2564	46.695	-3.255	55.042
2	11.2619	12.1908	5.1232	13.6517	4.8941	3.8167	0.1571	-0.2774	0.0086	0.1256	0.0552	0.4473	0.1048	-1.1055	-0.2123	0.4886	-0.0305	-0.0126	0.6853	-0.0094	0.7306	44.957	-2.464	36.093
3	1.797	0.2242	-0.0944	2.6185	-1.0163	7.0215	0.0472	0.0273	0.1081	-0.3452	-0.1158	-0.2029	0.0141	0.487	0.0687	0.0984	0.0151	0.0459	0.2874	0.0116	0.0897	54.882	2.465	50.868
4	11.577	2.0855	1.1345	0.3877	0.2583	1.9422	-0.1769	0.0687	-0.2764	-0.0401	0.0102	0.0295	0.1101	-0.6916	0.1667	0.3987	-0.017	-0.0456	0.3513	0.0595	0.5475	41.919	0.007	49.202
5	1.7862	-4.1772	-1.1525	9.7836	2.7038	0.7541	-0.0185	0.0567	-0.0766	0.0971	-0.1049	0.2352	0.0167	-0.0331	0.1233	0.4186	-0.0579	0.0121	0.4519	0.0093	0.5259	42.861	13.927	52.542
6	2.8571	-0.7961	-0.262	5.1649	-0.7153	2.2148	0.0427	0.0584	-0.1124	-0.0804	-0.0386	0.2416	0.0322	-0.0673	-0.0042	0.0033	-0.0136	-0.0063	0.1465	0.0165	0.0164	46	-6.112	70.261
7	4.0335	-2.0619	0.9391	2.2357	-0.7669	1.5107	-0.0188	-0.0719	0.2528	0.1689	0.0139	0.0839	-0.2976	0.0927	0.0048	0.1139	-0.0241	0.0782	0.0942	-0.0193	0.1375	29.018	11.033	70.203
8	11.4341	4.6501	-3.9275	7.5417	-2.5128	5.9291	-0.2022	0.3261	-0.3112	-0.5399	0.1076	-0.3977	0.3464	0.0567	0.0946	0.149	0.0592	0.0377	0.2008	-0.0669	0.1723	24.232	6.08	58.169
9	0.4064	0.1425	0.7109	0.0657	0.2391	1.2731	-0.0172	-0.1036	-0.0308	-0.0134	0.0022	-0.0592	-0.0969	-0.1713	0.0149	0.3403	0.0064	-0.0167	0.3131	0.0309	0.2634	36.602	4.742	20.544
10	4.7876	3.0762	-2.2716	1.9884	-1.4675	1.0851	-0.0353	0.0031	-0.2141	-0.0136	-0.0107	-0.0632	0.0345	-0.0132	0.046	0.5205	-0.0145	0.0139	0.48	0.0048	0.4968	37.787	2.711	40.707
11	2.4417	0.0893	0.8793	1.3078	-0.0058	7.4314	-0.1497	-0.3761	0.1697	0.1575	0.0199	-0.0391	-0.5232	0.0199	0.1297	0.3488	0.0596	-0.0138	0.1296	-0.0177	0.1363	43.072	12.992	23.637
12	0.6822	2.1026	-0.2259	6.5758	-0.5492	0.4306	-0.0358	-0.0645	-0.0403	-0.0588	-0.2183	0.0849	0.3152	-0.059	0.2542	0.4494	0.0017	-0.0263	0.4093	-0.0266	0.5211	39.788	0.398	26.786
13	25.6942	-5.6455	8.4421	9.7848	6.3987	10.7467	0.2474	1.1527	0.5327	-0.0233	-0.2885	-0.263	0.1153	0.3515	0.041	0.4509	-0.064	-0.0169	0.4363	0.0608	0.4617	55.157	1.92	23.56
14	5.0664	-1.5909	0.5022	2.7408	-0.1575	1.8065	-0.1174	0.0701	-0.2856	0.0049	0.1358	0.2707	-0.0544	-0.1908	-0.0184	0.1097	0.0299	-0.0072	0.0856	0.0297	0.0765	33.667	2.737	5.48
15	1.9912	-1.1682	0.3348	4.2345	-1.064	1.2697	0.0648	0.1019	-0.0964	-0.0248	-0.1448	0.0326	-0.093	0.0303	0.0799	0.0419	-0.0064	0.0349	0.0777	-0.0613	0.1123	49.825	-15.162	7.8
16	6.1713	2.6226	3.8614	9.6045	2.8639	7.1015	0.1997	-0.5505	0.4486	0.9467	-0.3555	0.8238	-0.1654	-0.4938	0.1559	0.1974	0.0023	0.1349	0.1817	-0.0425	0.1874	44.824	-18.277	20.73
17	12.2192	-3.6362	1.4705	5.357	-2.0001	6.9915	-0.0138	0.2649	-0.0298	-0.5038	-0.0466	-0.4447	0.1606	0.0466	0.0604	0.2451	-0.006	-0.0144	0.2859	-0.0414	0.1838	64.338	35.806	74.169
18	9.8522	2.6957	-3.2197	0.7824	-0.8615	1.0628	-0.0459	0.1013	0.1115	-0.0701	0.1177	-0.1087	-0.0102	0.0319	-0.0718	0.4925	-0.0506	0.062	0.513	0.0114	0.7595	65.587	34.073	54.741
19	2.2094	-0.4487	0.1178	2.0567	0.9529	7.6168	-0.028	0.113	0.0216	-0.3759	-0.0623	0.1515	0.1597	-0.4884	0.0904	0.1267	-0.0559	-0.0266	0.2876	-0.0537	0.2213	56.222	30.062	70.024
20	6.1485	1.0467	-0.3234	0.2641	0.4684	3.3616	-0.1209	-0.0176	0.0522	-0.0165	0.0877	-0.0288	0.0941	0.5403	0.0331	0.3704	0.0044	0.0238	0.3427	-0.018	0.4941	69.169	32.366	68.483
21	4.9806	-4.7479	-4.2066	8.534	1.4051	5.2763	-0.5031	-0.4452	-0.0605	-0.2317	0.1151	-0.3611	0.961	0.5914	0.388	0.5434	-0.0167	0.0521	0.4924	-0.0043	0.5405	68.92	18.597	72.351
22	2.6021	-1.1823	0.6228	3.7772	-1.9564	4.0707	-0.0856	0.0162	0.1857	0.122	-0.0418	-0.1017	-0.3548	-0.1481	0.1273	0.0333	0.0225	-0.0213	0.2008	-0.0679	0.1346	64.554	39.309	89.213
23	3.6843	-1.8539	-1.4413	2.0754	0.7654	1.9059	-0.1662	-0.0718	-0.3374	-0.0172	0.0587	0.1531	0.2484	-0.1416	0.1075	0.0472	-0.0259	0.0316	0.0421	-0.0063	0.1021	82.024	22.294	90.678
24	9.9023	3.3622	2.3958	7.7386	1.4448	7.259	-0.169	0.2721	0.3071	-0.3486	-0.1079	0.517	-0.0259	-0.4649	0.2768	0.0609	0.0379	0.0274	0.1372	0.0069	0.1005	87.027	26.522	78.631
25	1.9001	1.7071	0.242	2.8725	2.7058	4.657	0.0959	-0.3157	-0.0282	0.2737	-0.2602	0.072	0.3506	0.0051	0.1644	0.297	-0.0042	0.0308	0.337	0.0518	0.1868	74.988	28.551	40.35
26	3.3274	5.7676	2.1342	13.472	4.9384	1.8134	-0.2539	-0.1131	0.5234	-0.8785	0.3875	-0.4452	-0.3581	0.1405	-0.1335	0.6635	-0.077	-0.0349	0.7293	-0.0352	0.7295	73.387	29.878	60.186
27	1.9267	0.3025	-0.8869	2.1034	-1.2866	8.2452	-0.1118	-0.2417	-0.204	0.0581	-0.0237	-0.0374	0.0397	-0.1323	0.1356	0.1796	-0.025	-0.0044	0.2815	0.0018	0.2384	68.579	20.053	42.801
28	0.4285	-2.3423	0.0809	12.9441	-0.5555	3.1508	0.041	0.0237	0.0888	-0.1345	-0.2175	-0.2389	-0.6457	0.2549	0.1764	0.4582	-0.0182	0.0207	0.4902	-0.002	0.5583	71.42	32.467	46.346
29	19.8776	6.238	-3.3721	5.4341	3.3675	6.2463	0.5029	0.1739	0.2938	0.1599	-0.138	-0.2476	-0.0817	-0.3508	-0.3649	0.5188	0.0315	-0.0005	0.5327	0.0193	0.5126	55.587	32.424	45.17
30	6.1174	0.1844	0.3382	2.5122	-0.9948	2.1881	-0.0317	0.1213	0.0436	-0.1786	-0.0336	-0.2038	0.1524	0.1888	0.0654	0.1156	-0.0094	0.0782	0.2108	-0.0459	0.0848	78.177	31.634	25.521
31	4.0818	-2.5407	-0.6906	4.8476	0.2273	1.4762	-0.129	0.0309	0.618	0.3612	0.1481	-0.2373	-0.1382	-0.004	-0.0192	0.1091	-0.0233	-0.069	0.2636	0.0339	0.2399	61.548	48.983	28.279
32	12.4214	4.2171	-3.4555	7.4815	-1.109	9.5935	-0.0848	-0.7614	0.453	1.0872	-0.0177	-0.8211	-0.1722	0.7314	0.1024	0.4455	0.166	-0.2121	0.5748	-0.0861	0.4424	66.664	51.996	41.021

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	500
2	X-RAY DIFFRACTION	1	A	700 - 702
3	X-RAY DIFFRACTION	1	A	900 - 906
4	X-RAY DIFFRACTION	2	A	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 - 479
15	X-RAY DIFFRACTION	9	B	500
16	X-RAY DIFFRACTION	9	B	700 - 702
17	X-RAY DIFFRACTION	9	B	900 - 909
18	X-RAY DIFFRACTION	10	B	179 - 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
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 - 478
29	X-RAY DIFFRACTION	17	C	500
30	X-RAY DIFFRACTION	17	C	700 - 702
31	X-RAY DIFFRACTION	17	C	900 - 906
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	230 - 236
38	X-RAY DIFFRACTION	22	C	278 - 318
39	X-RAY DIFFRACTION	22	C	367 - 431
40	X-RAY DIFFRACTION	23	C	319 - 366
41	X-RAY DIFFRACTION	23	C	432 - 447
42	X-RAY DIFFRACTION	24	C	448 - 479
43	X-RAY DIFFRACTION	25	D	500
44	X-RAY DIFFRACTION	25	D	700 - 702
45	X-RAY DIFFRACTION	25	D	900 - 911
46	X-RAY DIFFRACTION	26	D	179 - 187
47	X-RAY DIFFRACTION	27	D	188 - 207
48	X-RAY DIFFRACTION	27	D	217 - 229
49	X-RAY DIFFRACTION	27	D	237 - 277
50	X-RAY DIFFRACTION	28	D	208 - 216
51	X-RAY DIFFRACTION	29	D	230 - 231
52	X-RAY DIFFRACTION	30	D	278 - 318
53	X-RAY DIFFRACTION	30	D	367 - 431
54	X-RAY DIFFRACTION	31	D	319 - 366
55	X-RAY DIFFRACTION	31	D	432 - 447
56	X-RAY DIFFRACTION	32	D	448 - 478

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