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

ID or keywords:

Entry

Database: PDB / ID: 6cgd

Title

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

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: 2.2 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 20, 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 / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / entity / pdbx_entity_nonpoly / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim Item: _chem_comp.name / _database_2.pdbx_DOI ..._chem_comp.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _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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Download

PDBx/mmCIF format	6cgd.cif.gz	532.5 KB	Display	PDBx/mmCIF format
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Validation report

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

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Related structure data

Related structure data	6c5uC 6cavC 6ceyC 6cggC 6ch4C 5iqaS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6cav-4 5iqb-2 5iqb-1 6cav-1 4ork-1 5iqc-3 6cey-4 5iqd-2 3tih-2 5iqi-1 6c5u-2 5iqf-4 5iqg-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

C: citing same article (ref.)

S: Starting model for refinement

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

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

1

A: Bifunctional AAC/APH

hetero molecules

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

2

B: Bifunctional AAC/APH

hetero molecules

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

Unit cell

Length a, b, c (Å)	90.080, 100.220, 93.990
Angle α, β, γ (deg.)	90.00, 105.12, 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	ASN	ASN	ASP	ASP	A	A	182 - 479	8 - 305
2	1	ASN	ASN	ASP	ASP	B	B	182 - 479	8 - 305
1	2	ASN	ASN	ASP	ASP	A	A	182 - 479	8 - 305
2	2	ASN	ASN	ASP	ASP	C	C	182 - 479	8 - 305
1	3	ASN	ASN	TYR	TYR	A	A	182 - 477	8 - 303
2	3	ASN	ASN	TYR	TYR	D	D	182 - 477	8 - 303
1	4	ASN	ASN	LYS	LYS	B	B	182 - 478	8 - 304
2	4	ASN	ASN	LYS	LYS	C	C	182 - 478	8 - 304
1	5	TYR	TYR	LYS	LYS	B	B	179 - 478	5 - 304
2	5	TYR	TYR	LYS	LYS	D	D	179 - 478	5 - 304
1	6	ASN	ASN	TYR	TYR	C	C	182 - 477	8 - 303
2	6	ASN	ASN	TYR	TYR	D	D	182 - 477	8 - 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 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, aminoglycoside 2''-phosphotransferase

#1: Protein

Bifunctional AAC/APH

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

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Non-polymers , 5 types, 651 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-AKN / (2S)-N-[(1R,2S,3S,4R,5S)-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2S,3R,4S,5S ,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide / AMIKACIN / Amikacin Mass: 585.603 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂₂H₄₃N₅O₁₃ / Comment: medication, antibiotic*YM
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mg
#5: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 634 / 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: 56.82 %
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: 2.2→90.74 Å / Num. obs: 81903 / % possible obs: 100 % / Redundancy: 4.3 % / B_iso Wilson estimate: 10.563 Å² / CC_1/2: 0.991 / R_merge(I) obs: 0.115 / R_pim(I) all: 0.089 / R_rim(I) all: 0.134 / Net I/σ(I): 10.5
Reflection shell	Resolution: 2.2→2.24 Å / Redundancy: 4.3 % / R_merge(I) obs: 1.022 / Mean I/σ(I) obs: 1.8 / Num. unique obs: 4534 / CC_1/2: 0.557 / R_rim(I) all: 1.169 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0073	refinement
MOSFLM	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: PDB 5IQA

5iqa

Resolution: 2.2→90.74 Å / Cor.coef. F_o:F_c: 0.965 / Cor.coef. F_o:F_c free: 0.951 / SU B: 11.453 / SU ML: 0.141 / Cross valid method: THROUGHOUT / ESU R: 0.213 / ESU R Free: 0.173 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20893	4128	5 %	RANDOM
R_work	0.17191	-	-	-
obs	0.17378	77748	99.95 %	-

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: 50.781 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.07 Å²	-0 Å²	-0.05 Å²
2-	-	0.02 Å²	0 Å²
3-	-	-	-0.06 Å²

Refinement step

Cycle: 1 / Resolution: 2.2→90.74 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9788	0	219	634	10641

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.016	0.019	10228
X-RAY DIFFRACTION	r_bond_other_d	0.008	0.02	9330
X-RAY DIFFRACTION	r_angle_refined_deg	1.658	1.968	13854
X-RAY DIFFRACTION	r_angle_other_deg	1.354	3	21564
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.939	5	1188
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.466	25.596	545
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.628	15	1838
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.238	15	35
X-RAY DIFFRACTION	r_chiral_restr	0.104	0.2	1519
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	11684
X-RAY DIFFRACTION	r_gen_planes_other	0.007	0.02	2303
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	2.355	2.832	4755
X-RAY DIFFRACTION	r_mcbond_other	2.355	2.832	4754
X-RAY DIFFRACTION	r_mcangle_it	3.457	4.229	5933
X-RAY DIFFRACTION	r_mcangle_other	3.457	4.229	5934
X-RAY DIFFRACTION	r_scbond_it	3.279	3.182	5473
X-RAY DIFFRACTION	r_scbond_other	3.279	3.183	5474
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	5.084	4.646	7919
X-RAY DIFFRACTION	r_long_range_B_refined	7.849	24.038	12395
X-RAY DIFFRACTION	r_long_range_B_other	7.849	23.984	12369
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	17901	0.09
1	2	B	17901	0.09
2	1	A	17960	0.09
2	2	C	17960	0.09
3	1	A	17712	0.09
3	2	D	17712	0.09
4	1	B	17826	0.1
4	2	C	17826	0.1
5	1	B	18161	0.07
5	2	D	18161	0.07
6	1	C	17782	0.1
6	2	D	17782	0.1

LS refinement shell

Resolution: 2.2→2.257 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.298	311	-
R_work	0.28	5693	-
obs	-	-	99.63 %

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	3.6228	-2.1973	3.7103	1.3677	-2.326	3.9692	0.3231	-0.1474	-0.1979	-0.2971	0.0338	0.1948	0.5326	-0.0001	-0.357	0.3842	0.0826	-0.2347	0.287	-0.0469	0.1997	46.4732	-2.9692	55.7742
2	3.0928	0.226	-0.4984	0.3706	-1.964	10.5988	-0.3821	0.3977	0.0126	-0.0604	0.0443	-0.0487	0.303	-0.1445	0.3378	0.3051	0.0046	0.0761	0.2372	-0.0079	0.3049	35.7387	0.6668	61.0346
3	7.5915	10.646	-0.026	14.9953	-0.4581	3.214	-0.1351	-0.3146	0.1262	-0.1814	-0.2669	0.1893	-0.1092	-1.169	0.402	0.3788	0.0195	0.0304	0.4807	-0.0267	0.4816	44.5639	-2.5266	36.6257
4	1.6681	0.2092	0.9207	2.5794	-1.3104	6.801	0.0435	0.0576	0.2093	-0.2714	-0.1998	-0.2286	0.0384	0.5699	0.1563	0.0979	0.028	0.0601	0.2773	0.0197	0.0632	54.6361	2.4099	51.4726
5	14.4687	1.6397	-0.8168	1.639	-1.0942	0.7416	0.1056	0.0571	-0.4325	0.2143	0.27	0.5522	-0.1274	-0.213	-0.3756	0.3381	0.003	0.0815	0.2449	0.014	0.3104	41.7403	0.1321	50.4027
6	0.3402	-0.6225	0.0036	8.1247	-4.0969	2.3961	-0.0273	0.1486	0.09	-0.0304	0.027	-0.1403	0.0389	-0.1859	0.0004	0.3384	-0.0094	0.0215	0.3831	-0.0183	0.329	42.7851	13.8994	52.9037
7	2.8542	-1.2503	-0.1852	5.2793	-0.9877	2.8122	0.0855	0.0268	-0.1159	-0.0562	-0.0636	0.2951	0.0046	-0.075	-0.0219	0.0246	-0.0198	-0.0043	0.1019	-0.0028	0.0176	45.7886	-5.9788	71.0683
8	4.4089	-2.4872	1.0331	2.3853	-0.7126	1.7225	-0.0885	-0.0106	0.2308	0.1898	0.0262	0.0505	-0.316	0.0667	0.0622	0.1563	-0.0121	0.0802	0.0705	-0.0051	0.1072	28.8258	11.1352	71.2694
9	11.4867	4.5451	-3.7284	8.1617	-2.2351	5.3706	-0.0902	0.4937	-0.5007	-0.4753	-0.0066	-0.417	0.2378	0.0121	0.0968	0.1418	0.0742	0.0223	0.1806	-0.0581	0.1178	24.089	6.2039	59.2588
10	7.6534	0.9828	3.5081	2.675	-2.7955	5.7422	0.2859	-1.1354	-0.3942	0.3619	-0.1375	-0.0453	-0.315	-0.483	-0.1484	0.2345	0.0476	-0.0209	0.231	0.0413	0.029	36.9052	4.6251	20.7789
11	3.7549	2.346	-1.2713	1.4722	-0.7955	0.4308	0.0021	-0.0465	-0.1375	-0.0005	-0.0405	-0.0395	0.0072	0.0169	0.0384	0.4079	-0.0185	-0.0043	0.3396	0.0065	0.3602	37.5614	2.6601	41.1435
12	1.5607	0.4768	0.6367	2.011	-0.3822	6.8816	-0.1007	-0.2267	0.3	0.1567	0.0056	-0.1326	-0.5817	0.0099	0.0951	0.2911	0.0772	0.0115	0.0766	-0.0306	0.1012	43.0328	12.9235	23.9808
13	0.149	0.9865	-0.1275	11.6761	-1.6314	0.2518	0.0703	-0.0144	-0.0755	-0.3644	0.0115	0.8318	0.127	-0.0242	-0.0819	0.3572	0.0071	-0.0888	0.2757	0.0032	0.5301	39.6614	0.2384	27.153
14	2.5716	-0.3004	-2.8751	12.5524	2.0898	3.4609	0.2753	-0.6211	0.0283	0.4143	-0.2809	0.3265	-0.2547	0.6416	0.0056	0.2419	-0.0201	0.014	0.3172	-0.0005	0.307	53.0322	1.7575	23.8871
15	4.9826	-1.6209	0.614	2.7054	0.1203	2.1662	-0.11	0.0549	-0.2524	0.0545	0.176	0.2965	0.0034	-0.1969	-0.0659	0.1304	0.036	0.0048	0.055	0.0232	0.0361	33.7082	2.7634	5.6675
16	2.0243	-1.5958	0.5863	4.7185	-1.4485	1.8043	0.0341	0.1097	-0.1223	-0.0658	-0.0668	-0.0079	-0.0618	0.0028	0.0327	0.0343	-0.0122	0.0246	0.0606	-0.0583	0.0664	49.7646	-15.2809	7.7397
17	6.981	3.3615	3.0385	10.5113	2.0073	6.2979	0.1297	-0.5227	0.3929	0.6369	-0.2901	0.7545	-0.0611	-0.5392	0.1604	0.145	0.0275	0.129	0.1173	-0.0413	0.1562	44.2658	-18.844	20.1136
18	7.4385	-2.2238	-4.7784	1.183	2.5509	5.573	0.3678	0.4357	-0.0984	-0.2108	-0.2625	-0.1076	-0.3456	-0.7029	-0.1053	0.2978	-0.0076	0.1302	0.202	-0.1031	0.2048	64.0165	35.7117	75.1219
19	14.7731	14.2161	2.7317	15.6673	7.284	11.5062	-0.256	0.0335	0.0344	-0.4553	0.5785	-0.2245	-0.4387	1.2614	-0.3225	0.474	-0.0443	0.0543	0.6188	0.0241	0.6992	66.0911	35.1211	56.0251
20	2.5394	-0.1817	-0.3633	2.6158	1.3406	7.229	-0.0322	0.1685	-0.1276	-0.3608	-0.0952	0.1582	0.1851	-0.4631	0.1274	0.0906	-0.0375	-0.0354	0.2186	-0.033	0.1503	55.9557	30.2082	70.8727
21	8.873	0.0244	-1.1484	0.3079	0.8364	2.5984	-0.0999	-0.1441	0.1475	-0.0166	0.1696	-0.0869	-0.0319	0.4567	-0.0697	0.2378	-0.0144	-0.0008	0.2424	-0.0281	0.2654	68.9347	32.39	69.5098
22	2.1854	2.6319	2.1607	3.2426	2.5825	2.15	-0.0162	0.2597	-0.1008	0.0061	0.1559	-0.0372	0.0361	0.3046	-0.1397	0.4182	0.0428	0.0138	0.4606	-0.0416	0.3987	67.0222	19.4259	72.4809
23	2.8753	-1.2773	0.7605	3.7026	-1.7397	4.4683	-0.0655	-0.1103	0.259	0.1696	-0.0447	-0.1472	-0.3628	-0.1373	0.1102	0.0407	0.0452	-0.0328	0.1458	-0.0571	0.1117	64.1673	39.3925	90.203
24	4.0504	-1.9027	-1.6571	2.2743	0.7886	2.02	-0.2303	-0.1295	-0.3093	-0.0133	0.0962	0.1685	0.219	-0.1413	0.1341	0.0716	-0.0172	0.0085	0.0342	0.0067	0.0441	81.7169	22.4187	91.9118
25	9.752	2.8626	2.4162	8.3393	2.1774	7.3028	-0.1791	0.3219	0.3768	-0.3745	-0.1173	0.595	-0.0627	-0.5554	0.2964	0.0631	0.0307	0.0061	0.1096	0.0143	0.0721	86.6519	26.5061	79.8317
26	8.1938	-0.3904	-5.6918	2.2693	1.5592	4.6921	-0.1425	-0.5559	-0.1782	0.6252	-0.0064	0.0663	0.436	0.3667	0.1489	0.2659	-0.0175	0.0066	0.307	-0.0006	0.1321	74.3441	28.9139	40.5935
27	0.0619	-0.1059	0.3227	4.7996	0.3614	1.9804	-0.0245	-0.0048	-0.0018	-0.1272	-0.0225	-0.4267	-0.1623	0.1313	0.047	0.2712	0.0201	0.0398	0.3703	0.0521	0.3698	73.2587	40.3343	36.5164
28	11.209	13.1131	5.8814	15.3715	6.8926	3.097	-0.0981	-0.0996	0.2261	-0.2152	-0.0373	0.1827	-0.1302	-0.0087	0.1353	0.6668	-0.0873	0.0237	0.7036	0.0076	0.5881	73.1973	30.0352	60.8008
29	1.8354	0.0738	-0.8393	2.7929	-0.9107	6.9046	-0.132	-0.1744	-0.2905	-0.0577	-0.0451	-0.0104	0.2424	-0.1792	0.1772	0.1878	-0.0145	-0.005	0.2752	-0.0324	0.249	68.3226	20.2866	43.2735
30	0.1641	-0.7388	0.0495	9.5407	0.9995	0.3466	0.0575	0.0373	0.2536	-0.3236	-0.2536	-0.5866	-0.1673	0.0823	0.1961	0.3979	-0.0309	0.0456	0.3671	0.0186	0.449	71.3155	32.8114	46.9185
31	0.8857	-1.5215	-2.1722	7.414	2.9157	9.7161	-0.1176	-0.0533	0.1832	0.1478	0.0498	0.0218	0.0068	-0.2124	0.0678	0.3178	0.0005	-0.0499	0.3681	-0.05	0.3832	56.2898	31.4464	43.7454
32	6.1919	-0.1288	0.1538	2.5537	-1.2604	2.271	-0.0472	0.1971	-0.0585	-0.2395	-0.0242	-0.2403	0.1615	0.1399	0.0714	0.1926	-0.0018	0.0827	0.2469	-0.0567	0.1151	77.8448	31.742	25.685
33	4.5316	-2.8251	-0.7025	4.826	-0.1037	1.5835	-0.05	0.0381	0.4372	0.2494	0.0909	-0.2052	-0.0705	0.0396	-0.0409	0.1601	-0.0453	-0.0674	0.3366	0.0711	0.1908	61.3191	49.1539	28.2163
34	10.3737	3.8053	-4.5692	5.7996	1.7244	8.462	0.023	-0.7027	0.2006	0.9997	-0.0805	-0.8383	0.111	1.0568	0.0575	0.5454	0.1348	-0.2724	0.6788	0.0628	0.434	66.3968	52.0791	41.0191

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	600
5	X-RAY DIFFRACTION	3	A	182 - 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 - 909
19	X-RAY DIFFRACTION	11	B	179 - 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	230 - 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 - 479
30	X-RAY DIFFRACTION	18	C	500
31	X-RAY DIFFRACTION	18	C	700 - 702
32	X-RAY DIFFRACTION	18	C	900 - 906
33	X-RAY DIFFRACTION	19	C	182 - 187
34	X-RAY DIFFRACTION	20	C	188 - 207
35	X-RAY DIFFRACTION	20	C	217 - 229
36	X-RAY DIFFRACTION	20	C	237 - 277
37	X-RAY DIFFRACTION	21	C	208 - 216
38	X-RAY DIFFRACTION	22	C	230 - 236
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 - 479
44	X-RAY DIFFRACTION	26	D	500
45	X-RAY DIFFRACTION	26	D	700 - 702
46	X-RAY DIFFRACTION	26	D	900 - 909
47	X-RAY DIFFRACTION	27	D	600
48	X-RAY DIFFRACTION	28	D	179 - 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	230 - 236
54	X-RAY DIFFRACTION	32	D	278 - 318
55	X-RAY DIFFRACTION	32	D	367 - 431
56	X-RAY DIFFRACTION	33	D	319 - 366
57	X-RAY DIFFRACTION	33	D	432 - 447
58	X-RAY DIFFRACTION	34	D	448 - 478

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