3MXD
Crystal structure of HIV-1 protease inhibitor KC53 in complex with wild-type protease
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 200 |
Detector technology | IMAGE PLATE |
Collection date | 2007-03-28 |
Detector | RIGAKU RAXIS IV |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.674, 57.858, 61.914 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.220 - 1.950 |
R-factor | 0.16677 |
Rwork | 0.165 |
R-free | 0.20087 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1f7a |
RMSD bond length | 0.008 |
RMSD bond angle | 1.340 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 1.950 |
Rmerge | 0.102 |
Number of reflections | 13809 |
<I/σ(I)> | 8.3 |
Completeness [%] | 99.7 |
Redundancy | 6.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.2 | 298 | 126 mM sodium phosphate pH 6.2, 63 mM sodium citrate, 24-29% ammonium sulphate, VAPOR DIFFUSION, HANGING DROP, temperature 298K |