5AGZ
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 | 2012-05-03 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.408, 85.958, 46.436 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.310 - 1.200 |
| R-factor | 0.20394 |
| Rwork | 0.203 |
| R-free | 0.22093 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NON-PUBLISHED |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.334 |
| 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] | 48.310 | 1.260 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.080 | 0.360 |
| Number of reflections | 74183 | |
| <I/σ(I)> | 4.4 | 2 |
| Completeness [%] | 99.2 | 100 |
| Redundancy | 4.5 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
