8ESY
D30N mutant HIV protease in complex with benzoxaborolone analog of darunavir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-02-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.96862 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.440, 86.380, 46.340 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.400 - 1.350 |
R-factor | 0.1981 |
Rwork | 0.197 |
R-free | 0.22120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6c8x |
RMSD bond length | 0.012 |
RMSD bond angle | 1.234 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.400 | 1.390 |
High resolution limit [Å] | 1.350 | 1.350 |
Rmeas | 0.075 | 1.527 |
Number of reflections | 52315 | 3792 |
<I/σ(I)> | 15.7 | 1.33 |
Completeness [%] | 99.9 | 99 |
Redundancy | 12.3 | |
CC(1/2) | 0.999 | 0.650 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 278 | 100 mM Tris pH 7.5 and 500 mM NaCl |