3NYG
X-ray structure of ester chemical analogue [O-Gly51,O-Gly51']HIV-1 protease complexed with MVT-101 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2007-08-10 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.303, 57.682, 61.745 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.450 |
| R-factor | 0.18735 |
| Rwork | 0.186 |
| R-free | 0.21595 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.682 |
| 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 | 1.500 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.060 | 0.654 |
| Number of reflections | 33147 | |
| <I/σ(I)> | 28.5 | 2.4 |
| Completeness [%] | 99.5 | 95.6 |
| Redundancy | 7.1 | 6.3 |
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 |
