7UOQ
CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-09-08 |
Detector | RAYONIX MX-300 |
Wavelength(s) | .98011 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 71.420, 71.420, 66.654 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 31.482 - 1.887 |
R-factor | 0.1825 |
Rwork | 0.180 |
R-free | 0.22410 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.207 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.27) |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 31.482 | 1.990 |
High resolution limit [Å] | 1.887 | 1.887 |
Rmerge | 0.035 | 0.418 |
Rmeas | 0.046 | |
Rpim | 0.022 | |
Number of reflections | 15932 | 2329 |
<I/σ(I)> | 18.2 | 2.7 |
Completeness [%] | 98.4 | 99.5 |
Redundancy | 4 | 4 |
CC(1/2) | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 293 | 0.2-0.18M Ammonium Sulfate, 100mM Na acetate |