7WCQ
Crystal structure of HIV-1 protease in complex with lactam derivative 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2019-05-27 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54178 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 62.702, 62.702, 81.750 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 32.657 - 2.011 |
R-factor | 0.2206 |
Rwork | 0.218 |
R-free | 0.26440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ll3 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.953 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX (1.11.1-2575-000) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.080 |
High resolution limit [Å] | 2.010 | 4.330 | 2.010 |
Rmerge | 0.059 | 0.038 | 0.267 |
Rmeas | 0.062 | 0.040 | 0.281 |
Rpim | 0.019 | 0.012 | 0.086 |
Total number of observations | 69831 | ||
Number of reflections | 6745 | 752 | 652 |
<I/σ(I)> | 16.8 | ||
Completeness [%] | 99.4 | 96.3 | 100 |
Redundancy | 10.4 | 9.6 | 10.3 |
CC(1/2) | 0.999 | 0.979 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M bis-Tris pH 6.5 and 0.5 M Magnesium formate dihydrate |