7WBS
Crystal structure of HIV-1 protease in complex with lactam derivative 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2019-10-18 |
Detector | RIGAKU RAXIS VII |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.254, 85.952, 46.620 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.220 - 1.850 |
R-factor | 0.1845 |
Rwork | 0.184 |
R-free | 0.20040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ll3 |
RMSD bond length | 0.005 |
RMSD bond angle | 1.027 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.920 |
High resolution limit [Å] | 1.850 | 3.990 | 1.850 |
Rmerge | 0.033 | 0.015 | 0.161 |
Rmeas | 0.036 | 0.017 | 0.176 |
Rpim | 0.014 | 0.007 | 0.069 |
Total number of observations | 133470 | ||
Number of reflections | 20529 | 2211 | 1995 |
<I/σ(I)> | 16.3 | ||
Completeness [%] | 100.0 | 99.7 | 99.8 |
Redundancy | 6.5 | 6.3 | 6.3 |
CC(1/2) | 0.999 | 0.980 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.5 M sodium chloride, 0.1 M sodium citrate tribasic dihydrate pH 5.6 and 2% v/v ethylene imine polymer |