3NXN
X-ray structure of ester chemical analogue 'covalent dimer' [Ile50,O-Ile50']HIV-1 protease complexed with KVS-1 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-BM-C |
| Synchrotron site | APS |
| Beamline | 14-BM-C |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2007-07-11 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.90020 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.871, 57.644, 61.640 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.800 |
| R-factor | 0.19513 |
| Rwork | 0.194 |
| R-free | 0.22511 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.807 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.056 | 0.404 |
| Number of reflections | 17520 | |
| <I/σ(I)> | 22.8 | 4.51 |
| Completeness [%] | 99.7 | 99.9 |
| Redundancy | 5.3 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.1 M Citrate, 0.2 M Sodium Phosphate, 30% (w/v) Ammonium Sulfate, 10% (v/v) DMSO, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
