PDB-3oxx: Crystal Structure of HIV-1 I50V, A71V Protease in Complex with th...

ID or keywords:

Entry

Database: PDB / ID: 3oxx

Title

Crystal Structure of HIV-1 I50V, A71V Protease in Complex with the Protease Inhibitor Atazanavir

Components

HIV-1 PROTEASE

Keywords

Hydrolase/Hydrolase Inhibitor / HIV-1 protease / inhibitor resistance / AIDS / Aspartyl protease / Hydrolase-Hydrolase Inhibitor complex

Function / homology

Function and homology information

HIV-1 retropepsin / retroviral ribonuclease H / exoribonuclease H / exoribonuclease H activity / host multivesicular body / DNA integration / viral genome integration into host DNA / RNA-directed DNA polymerase / establishment of integrated proviral latency / viral penetration into host nucleus ...
Similarity search - Function

Reverse transcriptase connection / Reverse transcriptase connection domain / Reverse transcriptase thumb / Reverse transcriptase thumb domain / Integrase Zinc binding domain / Zinc finger integrase-type profile. / Integrase-like, N-terminal / Integrase DNA binding domain / Integrase, C-terminal domain superfamily, retroviral / Integrase, N-terminal zinc-binding domain ...
Similarity search - Domain/homology

Biological species

HIV-1 M:B_ARV2/SF2 (virus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.65 Å

Authors

Schiffer, C.A. / Bandaranayake, R.M.

Citation

Journal: J.Virol. / Year: 2013
Title: Structural and thermodynamic basis of amprenavir/darunavir and atazanavir resistance in HIV-1 protease with mutations at residue 50.
Authors: Mittal, S. / Bandaranayake, R.M. / King, N.M. / Prabu-Jeyabalan, M. / Nalam, M.N. / Nalivaika, E.A. / Yilmaz, N.K. / Schiffer, C.A.

History

Deposition	Sep 22, 2010	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 28, 2011	Provider: repository / Type: Initial release
Revision 1.1	Apr 1, 2015	Group: Database references
Revision 1.2	Nov 8, 2017	Group: Refinement description / Category: software
Revision 1.3	Sep 6, 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 / struct_ref_seq_dif / struct_site Item: _chem_comp.name / _chem_comp.pdbx_synonyms ..._chem_comp.name / _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3oxx.cif.gz	177.4 KB	Display	PDBx/mmCIF format
PDB format	pdb3oxx.ent.gz	143.3 KB	Display	PDB format
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Validation report

Summary document	3oxx_validation.pdf.gz	1.1 MB	Display	wwPDB validaton report
Full document	3oxx_full_validation.pdf.gz	1.1 MB	Display
Data in XML	3oxx_validation.xml.gz	21 KB	Display
Data in CIF	3oxx_validation.cif.gz	27.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ox/3oxx ftp://data.pdbj.org/pub/pdb/validation_reports/ox/3oxx	HTTPS FTP

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Related structure data

Related structure data	3oxvC 3oxwC 1tsuS 3oy4 C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5aha-d 3gi4-d 5cop-d 4coe-d 1kj4-1 2azc-d 3zps-d 8hvp-d 4qj8-1 4obd-1 1f7a-d 1qbu-d 4u7v-d 1kjg-d 4obk-d 2r43-d 2z54-d 1htf-d 2qnq-d 1kj7-d 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	#6 - Jun 2000 HIV-1 Protease similarity (2) #163 - Jul 2013 HIV Capsid similarity (1)

Deposited unit

B: HIV-1 PROTEASE

A: HIV-1 PROTEASE

C: HIV-1 PROTEASE

D: HIV-1 PROTEASE

hetero molecules

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

1

B: HIV-1 PROTEASE

A: HIV-1 PROTEASE

hetero molecules

defined by author&software
22.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: HIV-1 PROTEASE

D: HIV-1 PROTEASE

hetero molecules

defined by author&software
22.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	51.238, 58.489, 62.118
Angle α, β, γ (deg.)	90.00, 95.88, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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Protein , 1 types, 4 molecules BACD

#1: Protein	HIV-1 PROTEASE / Retropepsin / PR Mass: 10815.790 Da / Num. of mol.: 4 / Mutation: Q7K, I50V, A71V Source method: isolated from a genetically manipulated source Source: (gene. exp.) HIV-1 M:B_ARV2/SF2 (virus) / Strain: SF2 / Gene: gag-pol / Plasmid: pXC35 / Production host: Escherichia coli (E. coli) / Strain (production host): TAP106 / References: UniProt: P03369, HIV-1 retropepsin

#1: Protein

HIV-1 PROTEASE / Retropepsin / PR

Mass: 10815.790 Da / Num. of mol.: 4 / Mutation: Q7K, I50V, A71V
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

HIV-1 M:B_ARV2/SF2 (virus) / Strain: SF2 / Gene: gag-pol / Plasmid: pXC35 / Production host:

Escherichia coli (E. coli) / Strain (production host): TAP106 / References: UniProt: P03369, HIV-1 retropepsin

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Non-polymers , 6 types, 166 molecules

#2: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂H₃O₂
#5: Chemical	ChemComp-DR7 / (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER / ATAZANAVIR / METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TERT-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL)-13-OXA-3,7,8,11-TETRAAZATET RADEC-1-YL]CARBAMATE Mass: 704.855 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃₈H₅₂N₆O₇ / Comment: medication, antiretroviral*YM
#6: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: PO₄
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 148 / 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: 2.14 Å³/Da / Density % sol: 42.53 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 6.2 Details: 126mM Phosphate buffer pH 6.2, 63mM Sodium Citrate, 18-33% Ammonium Sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 295K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 14-ID-B / Wavelength: 1.03 Å

Detector

Type: MAR CCD 165 mm / Detector: CCD / Date: Nov 7, 2009
Details: Si (111) double-crystal monochromator, KB Mirror system

Radiation

Protocol: SINGLE WAVELENGTH / Scattering type: x-ray

Radiation wavelength

Wavelength: 1.03 Å / Relative weight: 1

Reflection

Resolution: 1.65→50 Å / Num. obs: 42578 / % possible obs: 96.3 % / Redundancy: 3.8 % / R_merge(I) obs: 0.055 / Net I/σ(I): 13.1

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Diffraction-ID	% possible all
1.65-1.71	3.8	0.335	1	99.8
1.71-1.78	4	0.241	1	99.7
1.78-1.86	4	0.176	1	99.9
1.86-1.96	3.9	0.128	1	99.6
1.96-2.08	3.9	0.095	1	99.6
2.08-2.24	3.9	0.071	1	99.6
2.24-2.46	3.8	0.057	1	99.7
2.46-2.82	3.8	0.044	1	99.5
2.82-3.55	3.6	0.034	1	98.4
3.55-50	3	0.032	1	68.4

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
PHASER		phasing
REFMAC		refinement
PDB_EXTRACT	3.1	data extraction
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 1TSU

1tsu

Resolution: 1.65→27.71 Å / Cor.coef. F_o:F_c: 0.956 / Cor.coef. F_o:F_c free: 0.94 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 3.807 / SU ML: 0.064 / SU R Cruickshank DPI: 0.1021 / Cross valid method: THROUGHOUT / ESU R: 0.102 / ESU R Free: 0.104 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21524	2155	5.1 %	RANDOM
R_work	0.17271	-	-	-
obs	0.17486	40294	95.76 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 22.008 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.72 Å²	0 Å²	0.03 Å²
2-	-	0.52 Å²	0 Å²
3-	-	-	1.21 Å²

Refine analyze

Luzzati coordinate error obs: 0.426 Å

Refinement step

Cycle: LAST / Resolution: 1.65→27.71 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	2935	0	179	148	3262

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.022	3182
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	2098
X-RAY DIFFRACTION	r_angle_refined_deg	1.434	2.035	4332
X-RAY DIFFRACTION	r_angle_other_deg	2.219	3	5169
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.101	5	402
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.764	24.316	95
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	10.958	15	496
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.277	15	15
X-RAY DIFFRACTION	r_chiral_restr	0.083	0.2	522
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	3418
X-RAY DIFFRACTION	r_gen_planes_other	0.003	0.02	563
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	0.826	1.5	2001
X-RAY DIFFRACTION	r_mcbond_other	0.133	1.5	831
X-RAY DIFFRACTION	r_mcangle_it	1.394	2	3238
X-RAY DIFFRACTION	r_scbond_it	2.291	3	1181
X-RAY DIFFRACTION	r_scangle_it	3.63	4.5	1089
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.65→1.69 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.249	152	-
R_work	0.217	2941	-
obs	-	-	94.65 %

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	6.2505	4.0394	9.4882	10.7861	3.4328	13.8447	-0.1752	-0.0955	0.5542	-1.0902	-0.0666	0.5232	-0.3729	-0.2875	0.2418	0.326	0.0406	-0.0005	0.1609	0.0114	0.2832	16.87	14.03	13.873
2	19.7776	4.9081	1.7084	0.8032	0.7199	3.2643	0.0922	-0.0538	1.2814	0.0778	0.0008	0.3381	-0.0885	-0.1133	-0.0931	0.1057	0.0352	0.0209	0.0295	0.0058	0.2253	28.132	9.759	21.178
3	14.0572	-4.6352	-2.2149	3.2749	-2.378	2.7048	-0.0759	-0.0305	0.556	0.2065	0.203	-0.1196	-0.0968	-0.3596	-0.1271	0.1307	0.013	0.0252	0.1557	-0.0374	0.2129	33.231	7.768	23.833
4	6.5238	0.0547	-1.6464	3.6032	0.3043	2.4595	-0.0447	0.1477	0.2131	-0.0813	0.0181	0.0465	0.0086	-0.0459	0.0266	0.0828	-0.0143	-0.0288	0.0578	-0.0035	0.0664	20.284	16.384	28.335
5	9.1403	-3.4711	-11.2042	5.0413	6.4065	28.2539	-0.0512	-0.1235	0.0109	0.2052	0.2572	0.2567	-0.0434	0.0475	-0.206	0.0655	-0.0051	0.001	0.0198	0.0253	0.1187	29.218	10.706	32.498
6	0.2159	-2.0781	-0.3521	16.3697	8.4751	7.8703	0.095	0.0449	-0.3143	-0.1909	-0.0909	0.7156	-0.286	-0.5627	-0.0041	0.0744	0.0287	0.0136	0.1628	0.0496	0.2858	39.731	11.735	37.69
7	3.8923	0.4927	0.6626	5.4973	-0.3407	1.5078	-0.1764	0.2565	0.0187	-0.0624	0.1448	0.1743	-0.0878	0.0846	0.0316	0.096	0.0079	-0.007	0.0529	0.0319	0.0792	24.794	12.738	42.082
8	13.4741	1.6562	3.1776	7.4902	-0.2959	4.5766	0.0492	-0.7162	-0.2293	0.2576	-0.0413	0.1533	-0.12	-0.0506	-0.0079	0.0808	0.0016	0.014	0.0634	0.0337	0.0716	23.047	8.632	42.515
9	12.5689	-1.7393	9.9672	6.0667	-5.2579	9.5719	0.2219	0.3807	-0.4699	-0.2133	0.2311	0.5897	0.2735	0.1662	-0.453	0.0854	-0.0285	-0.0068	0.0922	0.0442	0.2867	35.566	16.501	37.62
10	12.6743	6.5802	-1.8215	19.5677	-4.9688	5.4882	-0.164	0.1519	0.5158	-0.027	0.2867	0.2821	-0.35	-0.055	-0.1227	0.0531	-0.0155	-0.0128	0.1015	0.0403	0.0449	34.47	17.718	22.558
11	2.6768	-2.7235	6.9483	8.5193	-7.6092	14.2553	-0.0803	-0.0109	-0.1739	-0.0052	0.2312	-0.0002	-0.2455	-0.1887	-0.1509	0.0943	-0.0188	-0.0017	0.152	0.03	0.1457	33.425	19.092	30.268
12	3.8502	2.1358	-3.0263	7.5319	-2.6765	5.5395	-0.0056	-0.2726	0.0109	0.4761	0.0754	0.1055	-0.1737	0.2284	-0.0698	0.0943	0.0311	0.0107	0.0828	-0.0017	0.0938	26.847	6.937	32.552
13	0.5442	0.7066	0.933	2.1827	-1.2051	1.4085	-0.1289	0.2509	0.0294	-0.0519	0.1465	0.1114	-0.0767	-0.0139	-0.0176	0.1113	-0.0217	-0.026	0.1903	0.0087	0.1044	26.246	21.213	26.238
14	34.6126	15.4585	-2.2629	9.3333	0.6071	15.021	-0.5565	0.802	-0.5468	-0.4168	0.6021	-0.2933	-0.0241	0.8479	-0.0455	0.1187	-0.05	-0.0416	0.1063	-0.0027	0.0411	15.619	22.79	18.989
15	6.2657	7.5367	0.2356	9.8123	-4.1738	6.0585	-0.3541	0.5587	-0.1931	-0.5481	0.1824	-0.3454	0.1151	0.1175	0.1718	0.2182	-0.0263	-0.0173	0.2614	-0.0103	0.1108	17.285	27.047	23.449
16	14.7878	1.2327	0.0973	5.2491	-0.9913	3.5861	0.0014	0.8142	-0.5237	-0.1632	0.0992	0.0547	0.3086	0.3509	-0.1006	0.1486	-0.0088	0.0116	0.1422	-0.0958	0.0957	13.414	23.706	31.049
17	15.1762	2.3833	2.0758	4.9888	1.8975	3.2547	-0.081	0.3206	-0.5004	0.0612	-0.0649	-0.5317	0.0145	0.2725	0.1459	0.1345	-0.0147	0.0656	0.0937	-0.037	0.2396	-2.685	19.43	29.812
18	25.1294	-8.4407	-0.9246	8.2027	-0.0116	3.0185	-0.2949	0.7937	-0.5172	-0.0952	-0.0633	-0.3824	0.1288	-0.0416	0.3582	0.1292	-0.032	0.0286	0.098	-0.0606	0.1162	5.745	19.994	31.347
19	5.2327	-1.1597	1.4623	4.0064	-1.9515	4.4714	0.0221	-0.2599	-0.0182	0.0914	0.016	-0.0701	0.1248	-0.0113	-0.0381	0.0902	-0.013	-0.0101	0.0545	-0.0162	0.0607	11.688	9.893	27.125
20	27.2026	7.8638	10.1686	2.2353	3.2326	4.4812	-0.125	0.349	-0.8113	-0.0616	0.1726	-0.464	0.4438	0.4291	-0.0476	0.3077	0.1394	0.1247	0.2637	0.0898	0.3755	-1.453	10.23	35.677
21	26.5061	15.461	-7.1854	9.8065	-2.0229	20.5264	0.1593	-1.6601	-0.0043	0.5455	-0.3011	-0.5316	0.5708	1.5486	0.1418	0.2784	0.0527	-0.186	0.3985	-0.0481	0.2714	-0.553	-0.851	32.062
22	33.7085	13.4428	10.6511	11.734	5.9774	3.3792	0.4418	-1.1593	-0.0544	0.3946	-0.3911	-0.2143	0.1491	-0.382	-0.0507	0.1504	-0.0452	-0.0237	0.1719	0.0284	0.0592	14.921	2.227	35.477
23	17.1064	9.7667	-6.1653	17.8153	-7.9176	7.9202	0.0216	-0.4237	-0.4868	-0.0687	-0.2063	-0.3248	0.2343	0.3079	0.1846	0.1225	-0.0069	-0.0638	0.1179	0.0148	0.0415	4.257	2.041	34.969
24	3.6773	0.9528	-1.1499	2.7533	-2.8542	9.643	0.032	-0.3358	-0.1614	0.0232	0.007	-0.2166	0.018	0.4537	-0.039	0.0294	0.0024	-0.0304	0.0894	-0.0041	0.1196	-2.658	7.956	25.385
25	22.5515	12.0343	2.9246	28.3344	9.7827	24.8303	-0.7213	1.3129	-0.1162	-1.6356	0.7777	-0.4181	-0.5613	-0.4425	-0.0564	0.1296	-0.0424	0.0379	0.1057	-0.0196	0.0477	0.524	20.051	20.76
26	3.5503	5.1806	-5.8205	10.9503	-10.188	9.4816	0.0373	-0.2281	-0.085	-0.1784	-0.2469	-0.4474	0.0673	0.2661	0.2096	0.0968	-0.0133	-0.0557	0.1126	-0.0038	0.134	1.54	7.624	26.926
27	7.683	-0.5182	6.7549	11.6912	-6.9571	10.6367	0.1143	-0.2901	-0.6033	-0.0151	0.2049	0.3485	0.3212	-0.2605	-0.3191	0.1188	0.023	0.0211	0.0661	0.0312	0.1952	8.56	12.122	36.164
28	7.2688	1.7623	-0.2936	5.9922	-0.514	1.994	-0.0577	0.1662	0.1681	-0.1891	0.0996	-0.0193	0.0224	0.1064	-0.0419	0.0549	-0.0134	-0.0094	0.0237	-0.0123	0.0443	8.174	13.065	20.305
29	45.5389	4.701	8.3288	6.8759	5.5659	11.0052	-0.4051	0.3614	0.662	-0.0993	-0.1037	0.6201	-0.4503	-0.1948	0.5087	0.1623	-0.0283	-0.0579	0.0406	0.021	0.0827	18.699	19.569	16.566
30	15.6753	1.3715	9.8158	9.1139	4.4217	15.1081	0.2893	-0.2656	-0.0305	-0.6673	-0.4858	0.2595	0.2783	-0.2599	0.1965	0.2948	0.0513	0.0658	0.1167	0.0237	0.0289	3.562	10.832	-16.957
31	12.479	4.0316	-3.4914	2.8798	-1.9667	-0.5219	-0.192	0.316	0.5766	-0.232	0.0984	-0.073	-0.0446	-0.2342	0.0936	0.2737	0.0306	-0.0194	0.2479	0.0618	0.1445	-1.453	16.112	-10.298
32	10.2191	9.2027	-2.3543	16.8258	2.3122	9.7023	0.4943	0.5207	0.6065	0.6574	-0.3875	0.947	-0.0215	-0.9334	-0.1068	0.1199	0.0374	0.0224	0.1778	0.0657	0.1421	-14.866	14.642	-5.881
33	5.0636	-1.8218	0.3112	5.206	-0.3022	1.9338	0.0832	0.2524	-0.1283	-0.1835	-0.1877	-0.2241	0.0388	0.1028	0.1045	0.0923	-0.0106	0.0014	0.0761	0.0259	0.031	0.897	9.383	-3.223
34	10.4574	-3.4213	3.1868	21.7119	3.9156	6.7587	-0.078	-0.3208	0.3013	0.1359	-0.2424	0.4764	-0.3272	-0.2517	0.3204	0.0656	-0.0063	0.0028	0.078	-0.0136	0.0336	-6.225	12.55	3.002
35	21.9901	5.1523	6.2701	15.3297	-5.9819	8.1946	0.0697	-2.6165	1.3286	-0.5852	-0.6339	1.5284	-0.0473	-1.684	0.5642	0.1275	0.0501	-0.0138	0.7413	-0.3846	0.3829	-16.433	11.497	8.15
36	21.5947	8.5881	0.6151	2.2909	-0.6186	4.354	-0.1053	-0.7505	-1.0464	-0.007	-0.1867	-0.3637	0.6566	0.0141	0.2919	0.1937	-0.0606	0.0084	0.2354	0.0332	0.1213	-5.15	9.176	13.262
37	0.9517	3.2702	1.0943	4.1423	-2.5414	4.0603	-0.0158	-0.1549	0.0779	-0.0827	-0.1485	-0.1096	-0.1166	-0.0817	0.1643	0.1188	-0.0554	-0.0199	0.1726	0.0078	0.0763	4.406	14.665	9.936
38	14.4067	6.3625	8.2269	8.4407	5.5226	8.5531	0.1656	-0.9147	0.31	0.3846	-0.5202	0.3748	0.0299	-0.4227	0.3546	0.0649	-0.0407	0.0413	0.1879	-0.0277	0.0298	-9.668	11.361	10.621
39	5.0325	3.8876	-1.7246	8.299	-6.861	20.5852	-0.0251	0.1377	0.0127	-0.1901	0.075	0.3304	-0.0158	0.0021	-0.0499	0.0543	-0.0019	-0.0332	0.0798	-0.0121	0.078	-13.51	5.983	-2.682
40	4.8886	2.9911	1.0339	5.7726	0.616	6.156	-0.0327	0.2974	-0.0348	-0.2808	-0.0031	0.26	0.1244	-0.0313	0.0358	0.0469	0.0081	-0.0087	0.0675	-0.0231	0.0564	-11.172	5.006	-2.695
41	2.3452	-0.2973	-1.5695	9.237	2.9665	5.7607	0.126	-0.0442	0.4246	-0.0973	-0.1468	-0.1804	-0.325	-0.2378	0.0208	0.0643	-0.0027	-0.0204	0.0608	-0.0148	0.0857	-4.018	16.65	2.457
42	4.0025	0.6774	-1.5156	5.0954	0.9825	2.2408	-0.0915	0.3206	-0.2427	-0.2366	-0.0196	-0.0786	0.0248	-0.1098	0.1112	0.0909	0.0012	-0.0071	0.0579	-0.0122	0.0671	-4.192	3.166	-3.923
43	26.4491	10.5485	-12.4604	8.1577	-3.9697	11.4266	-0.0147	-0.2131	-0.9846	-0.5677	-0.4114	-0.8879	0.2746	0.3518	0.4261	0.3026	0.0506	0.1044	0.0997	0.0401	0.1015	5.4014	1.3523	-12.6678
44	-0.9732	2.976	-4.9358	7.0609	-0.1682	17.3607	-0.1171	-0.1184	-0.3124	-0.6935	-0.3628	-0.2134	0.5598	0.7299	0.4799	0.3237	0.1164	0.0432	0.2022	0.0685	0.2837	4.8154	-2.7718	-7.089
45	15.0589	0.5518	-1.9272	-0.2692	-2.4845	5.3851	0.0025	0.0629	-0.8473	0.1049	-0.0004	-0.2011	0.1273	0.0641	-0.0021	0.1317	0.0688	0.0081	0.117	0.0367	0.352	13.1755	1.9143	-1.8991
46	15.4818	-7.7407	-13.3877	0.862	-4.875	16.8143	-0.2089	-0.4275	0.2062	0.4581	0.1139	-0.1902	-0.2543	0.8673	0.095	0.1337	0.0352	-0.0336	0.2618	0.0348	0.4206	23.889	5.05	-1.1588
47	3.7519	-0.7783	2.9691	4.3595	0.1376	2.205	-0.0108	0.0611	-0.2602	-0.3462	0.0241	-0.2126	-0.017	0.1836	-0.0133	0.122	0.0052	0.0538	0.1396	0.0569	0.1641	9.4565	11.207	-4.4856
48	7.6678	-3.445	15.0279	1.112	-6.7981	55.1831	-0.0099	0.1516	-0.156	-0.0066	0.0288	-0.0663	0.8623	0.8355	-0.0189	0.1127	0.0102	0.0289	0.1221	0.0764	0.2116	17.957	13.124	1.497
49	10.2753	-8.5619	0.6302	17.7867	-6.0123	8.1394	0.1021	-0.0038	0.5951	-0.5619	-0.2663	-0.7626	-0.0224	0.6933	0.1642	0.0273	-0.0311	0.0211	0.2251	0.0234	0.1677	26.3349	20.7178	0.5813
50	13.5003	7.1565	-3.3707	6.6993	-2.6106	1.033	-0.3086	0.1711	-0.2902	-0.1329	0.0162	-0.2255	0.2189	0.0087	0.2925	0.1897	0.0034	0.0314	0.1642	0.0355	0.1709	10.2955	21.8653	2.6503
51	19.0609	-0.1154	-4.9272	2.9417	2.4194	4.2546	0.0994	-0.7116	0.3345	0.002	-0.0511	-0.2233	-0.0492	0.28	-0.0483	0.0923	-0.019	-0.006	0.0878	0.0614	0.1006	15.0809	22.113	4.227
52	5.9303	0.2103	-2.2195	4.6081	7.9321	12.3399	0.023	0.0738	-0.295	-0.0965	0.3655	-0.3523	-0.0376	0.6461	-0.3885	0.1057	-0.0184	0.0557	0.2234	0.0669	0.2457	24.6626	16.0059	-6.655
53	5.5654	-1.3179	9.1503	29.8216	2.656	17.8446	-0.0794	0.3567	-1.9388	-1.3503	-0.521	-0.6995	0.4982	0.3464	0.6004	0.2319	0.0413	0.1587	0.2116	0.0241	0.8145	20.9409	3.925	-12.0597
54	3.598	-0.4028	-3.4678	3.5271	2.6339	11.9394	-0.0437	0.2369	-0.2737	-0.2783	-0.0161	-0.2114	0.188	0.115	0.0598	0.0512	-0.0201	0.0245	0.1262	0.0538	0.1731	20.4808	15.7375	-5.2328
55	6.7384	6.7164	1.426	7.9265	6.7179	7.9977	0.0945	-0.5016	-0.5346	0.4119	-0.7019	0.0134	0.4916	-0.6473	0.6074	0.1275	0.0104	-0.0179	0.2033	0.102	0.1959	14.0173	11.3916	4.5606
56	3.5057	3.8987	2.1011	5.5241	-2.5324	3.3523	-0.2578	0.4447	-0.2897	-0.4361	-0.1763	-0.8474	0.2557	0.5555	0.4341	0.1793	0.0299	0.1125	0.2167	0.048	0.1795	13.2155	12.0165	-10.9177
57	35.7522	12.9136	-5.9751	15.0581	0.2231	19.7364	-0.1751	-0.0702	-0.2839	-0.8721	0.1995	0.3619	0.0587	-0.6602	-0.0243	0.3179	0.0645	0.017	0.0906	0.0477	0.0178	2.8254	5.1892	-14.7314

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 6
2	X-RAY DIFFRACTION	2	A	7 - 15
3	X-RAY DIFFRACTION	3	A	16 - 23
4	X-RAY DIFFRACTION	4	A	24 - 29
5	X-RAY DIFFRACTION	5	A	30 - 35
6	X-RAY DIFFRACTION	6	A	36 - 42
7	X-RAY DIFFRACTION	7	A	43 - 50
8	X-RAY DIFFRACTION	8	A	51 - 56
9	X-RAY DIFFRACTION	9	A	57 - 61
10	X-RAY DIFFRACTION	10	A	62 - 69
11	X-RAY DIFFRACTION	11	A	70 - 76
12	X-RAY DIFFRACTION	12	A	77 - 84
13	X-RAY DIFFRACTION	13	A	85 - 94
14	X-RAY DIFFRACTION	14	A	95 - 99
15	X-RAY DIFFRACTION	15	B	1 - 6
16	X-RAY DIFFRACTION	16	B	7 - 11
17	X-RAY DIFFRACTION	17	B	12 - 18
18	X-RAY DIFFRACTION	18	B	19 - 24
19	X-RAY DIFFRACTION	19	B	25 - 32
20	X-RAY DIFFRACTION	20	B	33 - 39
21	X-RAY DIFFRACTION	21	B	40 - 45
22	X-RAY DIFFRACTION	22	B	46 - 53
23	X-RAY DIFFRACTION	23	B	54 - 58
24	X-RAY DIFFRACTION	24	B	59 - 64
25	X-RAY DIFFRACTION	25	B	65 - 71
26	X-RAY DIFFRACTION	26	B	72 - 77
27	X-RAY DIFFRACTION	27	B	78 - 84
28	X-RAY DIFFRACTION	28	B	85 - 94
29	X-RAY DIFFRACTION	29	B	95 - 99
30	X-RAY DIFFRACTION	30	C	1 - 6
31	X-RAY DIFFRACTION	31	C	7 - 12
32	X-RAY DIFFRACTION	32	C	13 - 21
33	X-RAY DIFFRACTION	33	C	22 - 29
34	X-RAY DIFFRACTION	34	C	30 - 35
35	X-RAY DIFFRACTION	35	C	36 - 42
36	X-RAY DIFFRACTION	36	C	43 - 47
37	X-RAY DIFFRACTION	37	C	48 - 54
38	X-RAY DIFFRACTION	38	C	55 - 59
39	X-RAY DIFFRACTION	39	C	60 - 67
40	X-RAY DIFFRACTION	40	C	68 - 76
41	X-RAY DIFFRACTION	41	C	77 - 84
42	X-RAY DIFFRACTION	42	C	85 - 93
43	X-RAY DIFFRACTION	43	C	94 - 99
44	X-RAY DIFFRACTION	44	D	1 - 7
45	X-RAY DIFFRACTION	45	D	8 - 13
46	X-RAY DIFFRACTION	46	D	14 - 21
47	X-RAY DIFFRACTION	47	D	22 - 30
48	X-RAY DIFFRACTION	48	D	31 - 35
49	X-RAY DIFFRACTION	49	D	36 - 44
50	X-RAY DIFFRACTION	50	D	45 - 50
51	X-RAY DIFFRACTION	51	D	51 - 58
52	X-RAY DIFFRACTION	52	D	59 - 64
53	X-RAY DIFFRACTION	53	D	65 - 70
54	X-RAY DIFFRACTION	54	D	71 - 78
55	X-RAY DIFFRACTION	55	D	79 - 84
56	X-RAY DIFFRACTION	56	D	85 - 93
57	X-RAY DIFFRACTION	57	D	94 - 99

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