3ZPS
Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I911-2 |
| Synchrotron site | MAX II |
| Beamline | I911-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-19 |
| Detector | MARRESEARCH SX-165 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 57.840, 85.940, 46.280 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.920 - 1.550 |
| R-factor | 0.18819 |
| Rwork | 0.187 |
| R-free | 0.21029 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | HIV-1 PROTEASE |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.899 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.900 | 1.630 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.070 | 0.190 |
| Number of reflections | 34063 | |
| <I/σ(I)> | 6.3 | 6.1 |
| Completeness [%] | 99.3 | 98.5 |
| Redundancy | 4.3 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
