PDB-6c5u: Aminoglycoside Phosphotransferase (2'')-Ia in complex with GMPPNP...

ID or keywords:

Entry

Database: PDB / ID: 6c5u

Title

Aminoglycoside Phosphotransferase (2'')-Ia in complex with GMPPNP, Magnesium, and Ribostamycin, Alternate form

Components

Bifunctional AAC/APH

Keywords

TRANSFERASE/Antibiotic / Kinase / Antibiotic / Aminoglycoside / Resistance / Transferase / TRANSFERASE-Antibiotic complex

Function / homology

Function and homology information

aminoglycoside 2''-phosphotransferase / aminoglycoside phosphotransferase activity / acyltransferase activity, transferring groups other than amino-acyl groups / 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: 2.41 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	Jan 16, 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 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _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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Validation report

Summary document	6c5u_validation.pdf.gz	2.7 MB	Display	wwPDB validaton report
Full document	6c5u_full_validation.pdf.gz	2.7 MB	Display
Data in XML	6c5u_validation.xml.gz	50.6 KB	Display
Data in CIF	6c5u_validation.cif.gz	69.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/c5/6c5u ftp://data.pdbj.org/pub/pdb/validation_reports/c5/6c5u	HTTPS FTP

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Related structure data

Related structure data	6cavC 6ceyC 6cgdC 6cggC 6ch4C 5iqaS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5byl-3 5iqd-4 5iqa-4 5iqd-1 5iqh-2 6cey-2 5iqa-2 5iqh-1 5iqf-3 6cgd-3 5byl-4 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 of the full-length protein is consistent with a monomeric particle in solution.
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
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
37 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	90.249, 100.280, 94.040
Angle α, β, γ (deg.)	90.00, 105.29, 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: _ / Refine code: _

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	TYR	TYR	A	A	182 - 477	8 - 303
2	1	ASN	ASN	TYR	TYR	B	B	182 - 477	8 - 303
1	2	VAL	VAL	LYS	LYS	A	A	186 - 478	12 - 304
2	2	VAL	VAL	LYS	LYS	C	C	186 - 478	12 - 304
1	3	ASP	ASP	ARG	ARG	A	A	181 - 475	7 - 301
2	3	ASP	ASP	ARG	ARG	D	D	181 - 475	7 - 301
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	ASN	ASN	ARG	ARG	B	B	182 - 475	8 - 301
2	5	ASN	ASN	ARG	ARG	D	D	182 - 475	8 - 301
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 / Details (production host): 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 / Details (production host): 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, 531 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-RIO / RIBOSTAMYCIN / 5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-CYCLOHEXYLOXY ]-TETRAHYDRO-PYRAN-3,4-DIOL / (1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside Mass: 454.473 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₁₇H₃₄N₄O₁₀ / Comment: 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 Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 513 / 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: 2.85 Å³/Da / Density % sol: 56.91 %
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: 2.42→90.71 Å / Num. obs: 62129 / % possible obs: 100 % / Redundancy: 3.8 % / B_iso Wilson estimate: 59.981 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.07 / R_pim(I) all: 0.067 / R_rim(I) all: 0.097 / Net I/σ(I): 8.5
Reflection shell	Resolution: 2.42→2.48 Å / Redundancy: 3.6 % / R_merge(I) obs: 1.543 / Mean I/σ(I) obs: 1 / Num. unique obs: 4552 / CC_1/2: 0.173 / R_pim(I) all: 1.234 / R_rim(I) all: 1.807 / % possible all: 99.8

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0158	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: 5IQA

5iqa

Resolution: 2.41→90.71 Å / Cor.coef. F_o:F_c: 0.964 / Cor.coef. F_o:F_c free: 0.944 / SU B: 20.32 / SU ML: 0.216 / Cross valid method: THROUGHOUT / ESU R: 0.34 / ESU R Free: 0.234 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.22716	3119	5 %	RANDOM
R_work	0.18028	-	-	-
obs	0.18267	58977	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: 71.455 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.07 Å²	-0 Å²	-0.22 Å²
2-	-	0.46 Å²	0 Å²
3-	-	-	-0.24 Å²

Refinement step

Cycle: 1 / Resolution: 2.41→90.71 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9550	0	232	513	10295

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.018	0.019	10011
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	8905
X-RAY DIFFRACTION	r_angle_refined_deg	1.846	1.968	13565
X-RAY DIFFRACTION	r_angle_other_deg	1.046	3	20766
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.933	5	1171
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.457	25.61	533
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.833	15	1797
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.451	15	35
X-RAY DIFFRACTION	r_chiral_restr	0.115	0.2	1506
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	11208
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1995
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	2.476	4.238	4660
X-RAY DIFFRACTION	r_mcbond_other	2.475	4.239	4659
X-RAY DIFFRACTION	r_mcangle_it	3.751	6.355	5815
X-RAY DIFFRACTION	r_mcangle_other	3.751	6.355	5816
X-RAY DIFFRACTION	r_scbond_it	3.054	4.462	5351
X-RAY DIFFRACTION	r_scbond_other	3.054	4.463	5352
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	4.67	6.592	7743
X-RAY DIFFRACTION	r_long_range_B_refined	7.144	49.772	11455
X-RAY DIFFRACTION	r_long_range_B_other	7.137	49.74	11448
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	19456	0.07
1	2	B	19456	0.07
2	1	A	19134	0.07
2	2	C	19134	0.07
3	1	A	19070	0.07
3	2	D	19070	0.07
4	1	B	19026	0.08
4	2	C	19026	0.08
5	1	B	19118	0.06
5	2	D	19118	0.06
6	1	C	18712	0.07
6	2	D	18712	0.07

LS refinement shell

Resolution: 2.415→2.478 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.343	214	-
R_work	0.364	4321	-
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	0.5528	-1.7564	3.231	5.6447	-10.4186	19.37	0.3112	-0.0142	-0.0929	-0.8608	0.0632	0.3336	1.3233	0.0166	-0.3744	0.7295	-0.1177	-0.4157	0.4286	0.2268	0.5993	46.2627	-2.6167	56.0016
2	7.0098	-4.3904	-0.1411	16.5683	4.7474	1.5839	0.0852	-0.6176	1.2763	-0.2561	-0.4198	0.1446	-0.1109	-0.2646	0.3346	0.485	-0.0152	-0.0625	0.4169	-0.0725	0.5493	33.9765	-1.4745	62.2771
3	4.5011	5.4915	1.2134	12.2559	-0.4516	1.0318	-0.1389	-0.7116	-0.238	0.0882	0.5494	1.0108	-0.1565	-0.7742	-0.4105	0.5684	0.0321	-0.01	0.7531	0.0767	0.6588	44.4658	-2.8451	36.4256
4	2.8191	0.1401	1.5057	3.0868	-1.7993	8.6787	-0.0771	0.0526	0.1507	-0.313	-0.2351	-0.2907	0.007	0.6605	0.3123	0.1198	0.0079	0.0935	0.3756	0.0383	0.0982	54.447	2.5646	51.679
5	23.3693	-7.4936	0.3438	9.7197	-6.1605	5.1345	0.099	0.2203	-0.5006	-0.0499	0.3203	0.9006	0.0044	-0.3283	-0.4193	0.3547	-0.0544	-0.026	0.3438	-0.0311	0.4098	42.6298	-0.1144	49.9614
6	414.3245	129.9303	-153.2983	40.777	-48.0549	56.7312	2.4198	-4.6596	2.0812	0.7952	-1.6007	0.5993	-0.8738	1.6507	-0.8191	0.3819	0.0151	-0.2171	0.7951	-0.0702	0.5727	43.4635	13.3652	49.2635
7	3.3844	-1.3122	-0.0086	6.3506	-1.4304	4.3567	0.1087	-0.0551	-0.0959	-0.0259	-0.0793	0.2603	0.0427	-0.1092	-0.0294	0.0414	-0.0317	0.0019	0.2189	0.0097	0.0131	45.8061	-5.8294	71.2283
8	6.5178	-3.3385	1.2589	3.3367	-0.8015	2.5642	-0.0907	-0.0553	0.4504	0.3221	-0.0195	0.141	-0.4776	0.1459	0.1102	0.2274	0.0038	0.1166	0.205	-0.0194	0.1769	28.7884	11.1125	71.5935
9	11.8311	4.919	-4.397	8.7401	-4.3812	8.315	-0.1403	0.6061	-0.24	-0.6556	-0.0009	-0.2186	0.2017	-0.1668	0.1413	0.2326	0.0957	0.0398	0.3209	-0.0955	0.1482	24.0058	6.3215	59.426
10	9.6144	-4.4976	-0.9656	14.4274	1.3725	5.1049	-0.2817	-1.0627	-0.2423	0.2917	0.4852	-0.5294	-0.0933	0.195	-0.2035	0.3434	0.022	-0.0305	0.2721	0.0186	0.1736	37.0542	4.445	20.7115
11	10.0737	-0.9614	-4.582	22.1381	9.6761	5.9593	-0.1621	-0.4416	-0.105	-0.4439	-0.0652	0.3545	-0.0973	0.1428	0.2274	0.4766	-0.0477	0.0482	0.4259	0.0543	0.5003	36.9525	-8.8753	15.7695
12	2.2852	-0.6453	0.4207	0.2038	-0.082	0.1435	0.195	-0.0013	-0.7747	0.022	-0.1002	0.2565	0.1915	-0.1688	-0.0948	0.6853	-0.1252	0.0578	0.6815	-0.0807	0.4632	37.8521	5.1178	40.4576
13	1.9535	0.4065	1.0366	2.5091	-0.2269	7.8769	-0.0789	-0.2707	0.2591	0.1413	-0.0515	-0.012	-0.6202	0.0662	0.1304	0.3997	0.0514	-0.0062	0.1389	-0.0113	0.1093	43.0119	12.8356	24.0551
14	1.3407	3.935	-0.5729	11.9219	-1.4288	0.4639	-0.0352	-0.1033	0.0055	-0.007	-0.2372	0.4781	0.2284	0.0894	0.2724	0.4866	0.0039	-0.0005	0.3766	0.0502	0.6081	39.852	0.3148	27.1526
15	5.3939	8.4169	-23.2383	32.2898	-13.3589	128.4017	0.4933	-0.2234	1.5386	1.4046	3.1527	5.2511	-0.3902	5.3183	-3.6461	1.0405	0.2191	-0.1839	0.8544	0.2952	1.1041	52.7533	2.4638	24.9082
16	6.1571	-1.7402	-0.1187	3.8376	0.1555	3.3377	-0.0675	0.0993	-0.2798	-0.0619	0.1038	0.3847	0.0022	-0.2347	-0.0364	0.1998	0.0356	-0.0276	0.0807	0.0297	0.0551	33.8105	2.683	5.6
17	2.1963	-1.7546	0.5621	6.4045	-1.5293	2.1567	0.0746	0.1723	-0.1359	-0.1286	-0.1347	0.04	-0.1207	0.0351	0.0601	0.0552	-0.0127	0.0235	0.1438	-0.081	0.0664	49.8183	-15.2487	7.5677
18	2.8317	0.9743	2.5539	6.5303	1.9878	4.2063	0.0723	-0.2984	0.1261	0.4387	-0.2359	0.3766	-0.038	-0.3243	0.1636	0.2769	-0.0025	0.0955	0.2684	-0.0031	0.2574	44.3876	-18.5813	20.0891
19	5.6169	-8.5688	0.9617	13.6446	-2.9648	7.6414	-0.0032	0.474	0.4784	-0.3514	-0.6825	-1.1553	0.1024	0.0049	0.6857	0.5449	-0.0301	0.227	0.3697	-0.0651	0.6211	63.992	35.5096	75.0199
20	25.9834	-12.5231	5.3958	11.4028	10.6211	37.9069	-0.4272	0.5349	1.8104	-0.6764	-0.294	-0.7344	-1.2605	0.737	0.7212	0.5856	-0.034	-0.0136	0.4884	0.0188	0.4867	63.0407	34.4954	55.0874
21	3.6049	-0.3898	-0.4654	3.1404	1.9825	9.2694	-0.1056	0.131	-0.056	-0.4382	-0.0377	0.2343	-0.0201	-0.8432	0.1433	0.132	-0.0437	-0.0543	0.4465	-0.0945	0.275	55.8986	30.182	70.6672
22	14.3778	-5.3733	-0.2004	2.2701	1.0708	11.1303	-0.3636	-0.3117	0.6035	0.1189	0.2134	-0.4848	0.1142	0.2583	0.1503	0.3454	-0.0634	-0.0276	0.3357	-0.0411	0.4901	68.7102	32.3284	69.3474
23	3.4754	-1.8144	0.6463	4.917	-2.4003	7.1279	-0.2886	-0.081	0.2463	0.2261	0.0096	-0.0429	-0.8848	-0.2113	0.2791	0.1802	0.0776	-0.1194	0.3177	-0.1053	0.234	64.0752	39.314	89.9993
24	5.5183	-3.0751	-2.5587	2.6746	0.7795	3.3692	-0.244	-0.0635	-0.4999	0.0449	0.0192	0.3258	0.2928	-0.3201	0.2248	0.1016	-0.0289	-0.0054	0.0983	-0.0321	0.1272	81.6165	22.4594	91.8286
25	11.1058	3.8842	3.3826	8.5633	2.9652	9.3254	-0.3114	0.2478	0.4484	-0.4626	-0.1651	0.7334	-0.191	-0.608	0.4765	0.0786	0.0362	0.0043	0.2175	-0.0082	0.1089	86.74	26.2859	79.8465
26	11.6582	3.8727	4.493	1.7022	0.7142	3.2375	0.0465	-0.1091	0.0935	0.3498	-0.0299	0.1089	-0.5592	-0.136	-0.0166	0.3894	-0.0538	0.0857	0.4017	-0.0246	0.3551	74.2257	29.0351	40.4962
27	18.2845	-2.4702	12.5356	3.256	-1.1889	8.6873	-0.1352	-0.145	0.3883	-0.0155	-0.3157	0.742	-0.1284	-0.1621	0.4508	0.5104	-0.059	-0.0566	0.5606	-0.1023	0.6839	73.7803	42.6299	35.8851
28	0.4111	0.4577	-0.341	1.974	-0.7081	0.358	-0.0007	0.2357	0.1112	-0.1352	-0.0804	-0.6211	0.0026	-0.1192	0.0811	0.5448	-0.0275	-0.0134	0.5524	0.026	0.5692	72.7691	28.7246	60.2637
29	1.7017	-0.2315	-0.8208	3.0055	-1.2414	8.1122	-0.0621	-0.1026	-0.2678	-0.187	-0.0386	-0.0228	0.2773	-0.1283	0.1007	0.2609	-0.0502	-0.042	0.502	-0.0448	0.3708	68.2212	20.273	43.3924
30	0.2679	-1.3724	0.7066	7.6506	-4.1688	2.4013	-0.0055	0.0397	0.211	0.1946	-0.109	-0.5495	-0.3174	0.0616	0.1145	0.5474	0.0144	0.0194	0.45	0.0172	0.6708	71.0327	31.7445	46.8463
31	193.5515	24.4873	-72.7893	3.0993	-9.2096	27.3743	0.4628	0.2728	1.2976	0.094	0.0303	0.157	-0.1907	-0.1016	-0.4931	1.0717	0.331	-0.3677	0.7918	-0.2842	0.5263	57.318	30.9159	46.2189
32	6.5215	-0.6393	0.5833	3.2883	-1.2996	3.0229	0.013	0.3489	-0.1422	-0.3486	-0.0559	-0.2887	0.1836	0.1893	0.0428	0.2826	-0.0056	0.0979	0.5656	-0.0646	0.2417	77.7374	31.7299	25.6692
33	5.368	-3.694	-0.9826	6.982	0.4965	2.729	0.0106	0.0998	0.6311	0.1365	0.1585	-0.2912	-0.036	0.1904	-0.1691	0.1724	-0.0518	-0.0707	0.5352	0.0588	0.2626	61.3226	49.0091	27.7441
34	4.7358	1.7566	-3.0421	7.1553	-0.9483	11.7987	-0.1823	-0.5111	0.2099	1.0294	-0.1052	-0.5286	-0.1661	0.6275	0.2875	0.5623	0.1006	-0.175	0.7041	-0.0108	0.3721	65.6065	50.8987	41.0159

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	600
5	X-RAY DIFFRACTION	3	A	181 - 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
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 - 906
19	X-RAY DIFFRACTION	11	B	600
20	X-RAY DIFFRACTION	12	B	182 - 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 - 911
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 - 479
44	X-RAY DIFFRACTION	26	D	500
45	X-RAY DIFFRACTION	26	D	700 - 702
46	X-RAY DIFFRACTION	26	D	900 - 911
47	X-RAY DIFFRACTION	27	D	600
48	X-RAY DIFFRACTION	28	D	180 - 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
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 - 476

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