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 |
