6DJ7
HIV-1 protease with mutation L76V in complex with GRL-5010 (gem-difluoro-bis-tetrahydrofuran as P2 ligand)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-02-28 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.264, 86.053, 46.252 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.000 - 1.310 |
R-factor | 0.1609 |
Rwork | 0.158 |
R-free | 0.20490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nu3 |
RMSD bond length | 0.012 |
RMSD bond angle | 0.032 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.360 |
High resolution limit [Å] | 1.310 | 1.310 |
Rmerge | 0.087 | 0.454 |
Number of reflections | 55212 | |
<I/σ(I)> | 13.3 | 2.1 |
Completeness [%] | 96.0 | 77.6 |
Redundancy | 4.4 | 1.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.2 | 298 | 1.15 M NaCl, 0.1 M NaOAc, pH 5.2 4.1 mg/ml protease stock, 1:5 protease to inhibitor 1:1 liquor to sample, soaked in 30% glycerol cryoprotectant |