6D0D
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-087-13
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL41XU |
Synchrotron site | SPring-8 |
Beamline | BL41XU |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-07-17 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 61 |
Unit cell lengths | 62.592, 62.592, 82.372 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 31.296 - 1.850 |
R-factor | 0.1932 |
Rwork | 0.191 |
R-free | 0.23400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4hla |
RMSD bond length | 0.009 |
RMSD bond angle | 0.973 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.060 | 0.480 |
Number of reflections | 16963 | 851 |
<I/σ(I)> | 19.87 | |
Completeness [%] | 99.6 | |
Redundancy | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 0.1 M sodium citrate (pH5.0), 20% (weight/volume) polyethylene glycol 8000 |