4A6B
Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I911-3 |
| Synchrotron site | MAX II |
| Beamline | I911-3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-06-28 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.400, 86.500, 46.300 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.890 - 1.800 |
| R-factor | 0.223 |
| Rwork | 0.223 |
| R-free | 0.25300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | HIV-1 PROTEASE |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.200 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.420 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.070 | 0.220 |
| Number of reflections | 20303 | |
| <I/σ(I)> | 8.9 | 3.8 |
| Completeness [%] | 95.8 | 95.8 |
| Redundancy | 4.6 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
