3NWQ
X-ray structure of ester chemical analogue [O-Ile50,O-Ile50']HIV-1 protease complexed with MVT-101
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2007-07-30 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.295, 58.012, 61.699 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.500 |
| R-factor | 0.19168 |
| Rwork | 0.190 |
| R-free | 0.23075 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.874 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP (v. 9.2) |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.061 | 0.399 |
| Number of reflections | 30159 | |
| <I/σ(I)> | 2.37 | |
| Completeness [%] | 99.9 | 99.4 |
| Redundancy | 4.7 | 3.8 |
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 |
