4CPT
Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol
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 | 2013-06-25 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.170, 85.900, 46.360 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.510 - 1.700 |
| R-factor | 0.17549 |
| Rwork | 0.174 |
| R-free | 0.20345 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NON-PUBLISHED |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.950 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.510 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.090 | 0.310 |
| Number of reflections | 26209 | |
| <I/σ(I)> | 5.9 | 2.6 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 3.6 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
