4COE
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 | 2013-08-27 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 57.860, 85.740, 46.460 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.670 - 2.450 |
| R-factor | 0.17913 |
| Rwork | 0.174 |
| R-free | 0.26062 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NON-PUBLISHED |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.577 |
| 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] | 27.670 | 2.580 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Rmerge | 0.130 | 0.310 |
| Number of reflections | 8947 | |
| <I/σ(I)> | 6.6 | 2.9 |
| Completeness [%] | 86.4 | 88.5 |
| Redundancy | 3.3 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
