4CPS
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 | 2013-06-06 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.160, 86.003, 46.497 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.080 - 1.550 |
R-factor | 0.1775 |
Rwork | 0.176 |
R-free | 0.20154 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | NON-PUBLISHED |
RMSD bond length | 0.005 |
RMSD bond angle | 0.906 |
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] | 29.090 | 1.630 |
High resolution limit [Å] | 1.550 | 1.550 |
Rmerge | 0.090 | 0.430 |
Number of reflections | 33883 | |
<I/σ(I)> | 6.8 | 1.8 |
Completeness [%] | 98.1 | 96.4 |
Redundancy | 11 | 10.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |