5AH6
Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II)
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 | 2012-04-17 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.390, 85.890, 46.280 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.350 - 1.500 |
| R-factor | 0.20043 |
| Rwork | 0.199 |
| R-free | 0.22460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NON-PUBLISHED |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.054 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.710 | 1.580 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.070 | 0.440 |
| Number of reflections | 37178 | |
| <I/σ(I)> | 6.1 | 1.1 |
| Completeness [%] | 98.1 | 96.6 |
| Redundancy | 4.7 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
