2CEM
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 | 58.490, 85.830, 46.590 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 1.800 |
R-factor | 0.2523 |
Rwork | 0.252 |
R-free | 0.27480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ebw |
RMSD bond length | 0.006 |
RMSD bond angle | 1.379 |
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 | 1.920 |
High resolution limit [Å] | 1.820 | 1.820 |
Rmerge | 0.050 | 0.130 |
Number of reflections | 20615 | |
<I/σ(I)> | 7.6 | 2.7 |
Completeness [%] | 96.0 | 96 |
Redundancy | 3.5 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5 | 0.7 M NACL, 50 MM MESHCL, 14 MM BME, PH 5.0 |