PDB-6cav: Aminoglycoside Phosphotransferase (2'')-Ia in complex with GMPPNP...

ID or keywords:

Entry

Database: PDB / ID: 6cav

Title

Aminoglycoside Phosphotransferase (2'')-Ia in complex with GMPPNP, Magnesium, and Dibekacin

Components

Bifunctional AAC/APH

Keywords

TRANSFERASE /

Kinase /

Antibiotic /

Aminoglycoside / Resistance / TRANSFERASE-Antibiotic complex

Function / homology

Function and homology information

aminoglycoside phosphotransferase activity / aminoglycoside 2''-phosphotransferase /

N-acyltransferase activity /

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: 2.6 Å

Authors

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

Funding support

Canada, 1items

Citation

Journal: Antimicrob. Agents Chemother. / Year: 2018
Title: Plasticity of Aminoglycoside Binding to Antibiotic Kinase APH(2′′)-Ia.
Authors: Caldwell, S.J. / Berghuis, A.M.

History

Deposition	Feb 1, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 11, 2018	Provider: repository / Type: Initial release
Revision 1.1	May 2, 2018	Group: Data collection / Database references / Category: citation Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Jul 4, 2018	Group: Data collection / Database references / Category: citation / Item: _citation.journal_volume / _citation.title
Revision 1.3	Feb 20, 2019	Group: Author supporting evidence / Data collection / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Jan 8, 2020	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.5	Oct 4, 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 / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._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 / _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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Download

PDBx/mmCIF format	6cav.cif.gz	516.9 KB	Display	PDBx/mmCIF format
PDB format	pdb6cav.ent.gz	426 KB	Display	PDB format
PDBx/mmJSON format	6cav.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ca/6cav ftp://data.pdbj.org/pub/pdb/validation_reports/ca/6cav	HTTPS FTP

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Related structure data

Related structure data	6c5uC 6ceyC 6cgdC 6cggC 6ch4C 5iqaS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5iqb-2 6cgd-1 5iqa-1 5iqb-1 5iqe-4 5iqb-3 5iqc-3 5iqf-4 5c4l-2 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

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&software
Evidence: SAXS, SAXS models of full-length protein are consistent with a monomeric form
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 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)	89.990, 98.340, 93.220
Angle α, β, γ (deg.)	90.00, 105.24, 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	ALA	ALA	TYR	TYR	A	A	183 - 477	9 - 303
2	1	ALA	ALA	TYR	TYR	B	B	183 - 477	9 - 303
1	2	VAL	VAL	THR	THR	A	A	186 - 476	12 - 302
2	2	VAL	VAL	THR	THR	C	C	186 - 476	12 - 302
1	3	ALA	ALA	THR	THR	A	A	183 - 476	9 - 302
2	3	ALA	ALA	THR	THR	D	D	183 - 476	9 - 302
1	4	VAL	VAL	TYR	TYR	B	B	186 - 477	12 - 303
2	4	VAL	VAL	TYR	TYR	C	C	186 - 477	12 - 303
1	5	ALA	ALA	THR	THR	B	B	183 - 476	9 - 302
2	5	ALA	ALA	THR	THR	D	D	183 - 476	9 - 302
1	6	VAL	VAL	ARG	ARG	C	C	186 - 475	12 - 301
2	6	VAL	VAL	ARG	ARG	D	D	186 - 475	12 - 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 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, aminoglycoside 2''-phosphotransferase

#1: Protein

Bifunctional AAC/APH

Mass: 35948.199 Da / Num. of mol.: 4
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, aminoglycoside 2''-phosphotransferase

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Non-polymers , 5 types, 522 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-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: Chemical	ChemComp-84D / Dibekacin / (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside / Dibekacin Mass: 451.515 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₈H₃₇N₅O₈ / Comment: antibiotic*YM
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 503 / 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: 55.56 %
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: Aug 23, 2016
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: 2.6→98.34 Å / Num. obs: 48468 / % possible obs: 100 % / Redundancy: 3.7 % / B_iso Wilson estimate: 46.543 Å² / CC_1/2: 0.978 / R_merge(I) obs: 0.162 / R_pim(I) all: 0.132 / R_rim(I) all: 0.194 / Net I/σ(I): 4.7
Reflection shell	Resolution: 2.6→2.68 Å / Redundancy: 3.5 % / R_merge(I) obs: 1.072 / Mean I/σ(I) obs: 1.2 / Num. unique obs: 4406 / CC_1/2: 0.358 / R_pim(I) all: 0.856 / R_rim(I) all: 1.273 / % possible all: 99.8

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0189	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: PDB 5IQA

5iqa

Resolution: 2.6→89.94 Å / Cor.coef. F_o:F_c: 0.951 / Cor.coef. F_o:F_c free: 0.924 / SU B: 28.212 / SU ML: 0.285 / Cross valid method: THROUGHOUT / ESU R: 0.725 / ESU R Free: 0.304 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24395	2438	5 %	RANDOM
R_work	0.19183	-	-	-
obs	0.19445	46011	99.92 %	-

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: 61.529 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.01 Å²	0 Å²	-0.05 Å²
2-	-	-0.23 Å²	0 Å²
3-	-	-	0.22 Å²

Refinement step

Cycle: 1 / Resolution: 2.6→89.94 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9486	0	259	503	10248

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.017	0.019	9919
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	8887
X-RAY DIFFRACTION	r_angle_refined_deg	1.836	1.968	13421
X-RAY DIFFRACTION	r_angle_other_deg	1.041	3	20717
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.689	5	1140
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.72	25.632	522
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.998	15	1787
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.431	15	31
X-RAY DIFFRACTION	r_chiral_restr	0.113	0.2	1496
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	10996
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1963
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	1.561	3.17	4587
X-RAY DIFFRACTION	r_mcbond_other	1.561	3.17	4586
X-RAY DIFFRACTION	r_mcangle_it	2.498	4.753	5722
X-RAY DIFFRACTION	r_mcangle_other	2.498	4.753	5722
X-RAY DIFFRACTION	r_scbond_it	1.806	3.287	5332
X-RAY DIFFRACTION	r_scbond_other	1.806	3.287	5333
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	2.931	4.867	7700
X-RAY DIFFRACTION	r_long_range_B_refined	5.127	66.652	22746
X-RAY DIFFRACTION	r_long_range_B_other	5.124	66.645	22735
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	19370	0.07
1	2	B	19370	0.07
2	1	A	19084	0.07
2	2	C	19084	0.07
3	1	A	18844	0.07
3	2	D	18844	0.07
4	1	B	19116	0.07
4	2	C	19116	0.07
5	1	B	19004	0.06
5	2	D	19004	0.06
6	1	C	18560	0.07
6	2	D	18560	0.07

LS refinement shell

Resolution: 2.598→2.665 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.392	201	-
R_work	0.373	3365	-
obs	-	-	99.55 %

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	14.188	-6.4106	-3.5069	14.6723	-10.0394	12.3438	0.2095	-0.8415	0.6279	-1.1025	0.3702	0.1724	0.9354	0.2559	-0.5797	0.2904	-0.0513	-0.0985	0.4192	-0.0296	0.0701	46.1997	-3.0041	55.1293
2	9.6447	0.7369	-0.1002	0.3756	-0.1216	0.0532	-0.396	0.1449	1.3418	-0.1261	0.3801	0.1988	0.0097	-0.1384	0.0158	0.4026	-0.0673	-0.1722	0.4521	0.1029	0.5752	34.9508	-1.0266	61.8539
3	11.8412	9.4804	5.7533	25.1557	-10.3927	15.6195	0.077	-0.2496	-0.2162	-0.3054	0.2083	0.1561	0.2911	-0.4736	-0.2852	0.5259	0.0263	-0.1813	0.3873	0.0018	0.7036	45.4321	-1.9155	35.6319
4	3.3227	-0.7167	1.2379	2.9439	-1.4484	8.3423	-0.0119	0.2101	0.2636	-0.4057	-0.2821	-0.3222	0.0169	0.6572	0.294	0.1377	0.0047	0.0993	0.4548	0.0928	0.1465	54.3854	2.5149	50.8977
5	19.3742	-8.5752	-9.2399	4.0139	4.8537	7.8255	-0.3462	-0.2802	-0.4898	0.1393	0.0191	0.4063	0.1948	-0.3178	0.3271	0.4096	-0.0889	-0.1545	0.385	0.0371	0.6363	41.348	0.205	49.1291
6	4.3476	-1.6114	0.2309	6.1061	-1.4282	4.621	0.0805	-0.2646	-0.1061	0.0242	-0.0915	0.2976	0.0658	-0.0038	0.011	0.0117	-0.0257	0.011	0.376	0.0134	0.0301	45.686	-5.9884	70.4132
7	6.4649	-3.2983	1.2806	3.1336	-0.6399	3.1824	-0.0323	-0.0619	0.5189	0.2378	-0.0796	0.1064	-0.369	0.2624	0.1118	0.1534	-0.0168	0.1032	0.3245	-0.03	0.2015	28.7559	10.7532	70.8331
8	8.655	5.6116	-3.5342	10.514	-4.0797	6.9521	-0.2915	0.6348	-0.3373	-0.5691	0.0581	-0.7025	0.1097	-0.018	0.2334	0.1515	0.0735	0.0823	0.4106	-0.0456	0.198	24.3506	6.4265	58.1169
9	5.8042	5.3252	7.411	5.3901	6.3538	9.8792	0.5714	-0.7567	-0.117	0.5868	-0.9631	-0.7103	0.5977	-0.6743	0.3918	0.4191	-0.094	-0.0949	0.539	0.3603	0.7245	36.7512	5.0381	20.5842
10	2.6247	-5.4528	2.7343	11.3521	-5.691	2.8602	0.0302	0.0351	-0.043	0.0187	-0.0284	0.0788	-0.008	0.0546	-0.0018	0.3744	-0.0116	0.0715	0.4113	0.037	0.315	38.1655	-7.2221	14.9435
11	20.4797	3.8464	10.1504	2.0089	0.8778	5.9431	0.4413	-0.4858	-1.3428	-0.2491	0.2982	0.0797	0.4546	-0.4684	-0.7395	0.5787	-0.0509	-0.0301	0.4576	0.1749	0.7279	38.369	5.7056	39.9624
12	2.592	0.3836	1.0019	2.4386	0.0725	9.3943	-0.0824	-0.4155	0.271	0.2383	-0.0702	0.0234	-0.7655	0.1541	0.1526	0.3666	0.0388	-0.0347	0.1979	-0.0023	0.163	42.6974	13.1794	23.85
13	0.7458	-1.4888	-1.4585	14.1709	-0.0123	4.0658	-0.0093	-0.1385	-0.4148	-0.646	-0.4688	0.7199	0.3122	0.2078	0.478	0.5085	-0.0465	-0.1122	0.5513	0.1404	0.5936	39.7867	0.5059	26.9636
14	49.8629	11.7555	42.414	4.9795	4.6334	49.1201	-0.7059	-0.8781	-0.0597	-0.1994	-0.7077	-0.6243	-0.5212	0.4921	1.4136	0.4043	-0.0182	-0.0063	0.463	-0.0283	0.4447	55.2356	3.3556	21.7209
15	5.7894	-1.9767	-0.217	3.6051	0.5924	2.6978	-0.1023	0.1888	-0.2586	0.0096	0.0336	0.3549	-0.1247	-0.231	0.0687	0.1189	-0.0015	-0.0334	0.2094	-0.0003	0.0947	33.7223	2.8695	5.4147
16	2.3732	-2.0373	0.5326	6.63	-1.6384	1.9455	0.0906	0.0535	-0.141	-0.0679	-0.2073	-0.0057	0.025	-0.0075	0.1167	0.0259	-0.035	0.0395	0.2332	-0.0711	0.1172	49.7477	-14.6288	7.4446
17	4.9632	2.7293	3.8827	9.1892	3.2398	8.4505	0.3363	-0.9089	0.5081	1.3332	-0.4847	0.9679	-0.1165	-0.4402	0.1484	0.2734	-0.0596	0.1743	0.3695	-0.0333	0.2851	44.6259	-17.6222	20.3295
18	6.308	-5.0647	-5.4598	7.5707	9.6265	12.6004	0.4808	0.4678	0.1633	-0.7742	-0.2023	-0.2872	-0.9629	-0.2073	-0.2784	0.2531	-0.0252	0.0846	0.3982	-0.0368	0.3821	64.0525	35.4559	74.2056
19	0.119	0.9727	-0.1654	8.8851	0.8812	20.7931	0.0401	0.0104	-0.137	0.5103	-0.1624	-0.7304	-0.6452	0.6006	0.1224	0.3581	-0.0715	0.0611	0.4077	-0.0386	0.5028	75.4091	33.5226	81.3698
20	3.4577	-9.8334	6.3481	30.5167	-11.3653	29.8515	0.3289	0.3954	0.4378	-1.1464	-0.5779	-1.2342	0.3524	2.1809	0.249	0.3654	-0.0584	-0.0504	0.5516	0.102	0.756	62.9699	34.1571	54.752
21	3.4553	-0.5461	-0.341	1.9099	0.664	9.2459	-0.0343	0.1574	-0.0281	-0.2839	-0.0752	0.263	-0.1667	-1.0804	0.1096	0.0573	-0.0253	-0.0291	0.6348	-0.0626	0.2666	55.9417	29.9191	70.0761
22	5.0979	2.8899	-2.0374	2.2158	1.2854	11.9662	-0.2373	-0.231	0.0381	-0.2089	0.0562	-0.0668	0.0818	0.2036	0.1812	0.3624	-0.1554	0.1382	0.7382	-0.36	0.6675	68.9875	31.9566	68.523
23	3.1248	-1.1689	0.2777	3.4656	-0.621	8.3579	-0.2164	-0.1203	0.3756	0.2122	0.0451	-0.0442	-1.1635	-0.5069	0.1712	0.181	0.1323	-0.0455	0.4478	-0.0541	0.2831	64.3709	38.7847	89.4671
24	6.4436	-2.7267	-2.2309	1.9601	0.3727	2.5466	-0.1377	-0.1062	-0.4068	0.1448	0.0705	0.1229	0.2706	-0.1525	0.0671	0.106	-0.0019	0.0244	0.1819	-0.0354	0.1521	81.5107	21.9167	90.9654
25	8.3093	3.9138	2.5725	9.286	2.05	6.2749	-0.3015	0.6364	0.3292	-0.5611	0.0374	0.8482	-0.0441	-0.3193	0.2641	0.0875	0.0293	-0.0004	0.3277	-0.0308	0.1513	86.1782	25.5161	78.237
26	15.0487	0.9566	3.1673	0.067	0.2646	1.9802	-0.1262	-1.0179	0.2274	0.0124	-0.0382	0.0228	-0.2492	-0.1191	0.1644	0.4926	0.0118	-0.0365	0.4733	0.0217	0.2902	75.0752	27.476	40.669
27	1.8442	-0.8666	-3.8508	5.67	-2.5692	11.6853	-0.2212	0.2938	0.141	0.9092	-0.1978	-0.9209	-0.2205	-0.5684	0.419	0.3188	-0.0456	-0.0656	0.4266	0.0176	0.3289	72.8569	40.339	35.6091
28	1.3516	-5.0373	-1.8278	18.8747	6.836	2.486	0.1189	-0.126	0.33	-0.5929	0.348	-1.0844	-0.2347	0.1364	-0.467	0.4718	-0.0042	0.0051	0.6138	-0.0385	0.6674	71.7585	26.4477	59.5825
29	2.8077	-0.1379	-1.0637	2.7467	-0.9605	8.8977	-0.0684	-0.2535	-0.4005	-0.1249	-0.1018	-0.0877	0.1589	-0.0205	0.1702	0.1621	-0.0088	-0.0067	0.504	0.0738	0.289	68.2614	19.4886	43.1941
30	41.4745	0.3352	-4.6916	0.4473	-0.2161	13.1752	-0.0337	-0.395	1.0895	-0.0421	0.0674	-0.3511	-0.4544	0.132	-0.0336	0.5104	-0.0055	-0.0008	0.4272	0.0155	0.4665	72.6903	29.3624	47.0362
31	6.1964	-0.3384	0.3179	2.9035	-1.0134	2.6891	-0.0177	0.2291	-0.1731	-0.2537	-0.107	-0.3771	0.1188	0.2527	0.1248	0.1152	0.0068	0.1065	0.5604	-0.0193	0.1942	77.7219	30.7708	25.6741
32	4.486	-3.1902	-1.3191	6.9176	1.5117	1.9033	-0.0489	-0.1012	0.5425	0.2812	0.1549	-0.2173	-0.049	0.2335	-0.1061	0.0903	-0.0436	-0.0366	0.5683	0.0639	0.2125	61.3366	47.7202	27.7847
33	8.5122	3.3113	-5.72	8.6067	-1.6843	11.3304	-0.1137	-0.6046	0.1627	1.231	-0.0779	-0.7507	-0.2553	0.2762	0.1916	0.3968	0.0886	-0.1326	0.6886	-0.0151	0.3982	66.1396	50.1525	40.908

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 - 904
4	X-RAY DIFFRACTION	2	A	600
5	X-RAY DIFFRACTION	3	A	183 - 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	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 - 477
15	X-RAY DIFFRACTION	9	B	500
16	X-RAY DIFFRACTION	9	B	700 - 702
17	X-RAY DIFFRACTION	9	B	902 - 906
18	X-RAY DIFFRACTION	10	B	600
19	X-RAY DIFFRACTION	11	B	183 - 187
20	X-RAY DIFFRACTION	12	B	188 - 207
21	X-RAY DIFFRACTION	12	B	217 - 229
22	X-RAY DIFFRACTION	12	B	237 - 277
23	X-RAY DIFFRACTION	13	B	208 - 216
24	X-RAY DIFFRACTION	14	B	233 - 236
25	X-RAY DIFFRACTION	15	B	278 - 318
26	X-RAY DIFFRACTION	15	B	367 - 431
27	X-RAY DIFFRACTION	16	B	319 - 366
28	X-RAY DIFFRACTION	16	B	432 - 447
29	X-RAY DIFFRACTION	17	B	448 - 477
30	X-RAY DIFFRACTION	18	C	500
31	X-RAY DIFFRACTION	18	C	700 - 702
32	X-RAY DIFFRACTION	18	C	900 - 903
33	X-RAY DIFFRACTION	19	C	600
34	X-RAY DIFFRACTION	20	C	186 - 187
35	X-RAY DIFFRACTION	21	C	188 - 207
36	X-RAY DIFFRACTION	21	C	217 - 229
37	X-RAY DIFFRACTION	21	C	237 - 277
38	X-RAY DIFFRACTION	22	C	208 - 216
39	X-RAY DIFFRACTION	23	C	278 - 318
40	X-RAY DIFFRACTION	23	C	367 - 431
41	X-RAY DIFFRACTION	24	C	319 - 366
42	X-RAY DIFFRACTION	24	C	432 - 447
43	X-RAY DIFFRACTION	25	C	448 - 477
44	X-RAY DIFFRACTION	26	D	500
45	X-RAY DIFFRACTION	26	D	700 - 702
46	X-RAY DIFFRACTION	26	D	906
47	X-RAY DIFFRACTION	27	D	600
48	X-RAY DIFFRACTION	28	D	183 - 187
49	X-RAY DIFFRACTION	29	D	188 - 207
50	X-RAY DIFFRACTION	29	D	217 - 229
51	X-RAY DIFFRACTION	29	D	237 - 277
52	X-RAY DIFFRACTION	30	D	208 - 216
53	X-RAY DIFFRACTION	31	D	278 - 318
54	X-RAY DIFFRACTION	31	D	367 - 431
55	X-RAY DIFFRACTION	32	D	319 - 366
56	X-RAY DIFFRACTION	32	D	432 - 447
57	X-RAY DIFFRACTION	33	D	448 - 476

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