2CEJ
P1' Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-3 |
Synchrotron site | ESRF |
Beamline | ID14-3 |
Temperature [K] | 108 |
Detector technology | CCD |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 57.880, 85.710, 46.820 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 2.500 |
R-factor | 0.2358 |
Rwork | 0.236 |
R-free | 0.27680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ebw |
RMSD bond length | 0.007 |
RMSD bond angle | 1.310 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | CNS |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.000 | 1.790 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.090 | 0.150 |
Number of reflections | 26202 | |
<I/σ(I)> | 4.4 | 2.3 |
Completeness [%] | 94.0 | 95.4 |
Redundancy | 3.6 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 4.5 | 0.7 M NACL, 50 MM MESHCL, 14MM BME, PH5.0, pH 4.50 |