2XYE
HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents
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] | 180 |
Detector technology | CCD |
Collection date | 2008-02-13 |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.130, 85.860, 46.110 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.070 - 2.000 |
R-factor | 0.221 |
Rwork | 0.221 |
R-free | 0.25700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2wl0 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.200 |
Data reduction software | MOSFLM |
Data scaling software | CCP4 |
Phasing software | CNS |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.700 | 2.080 |
High resolution limit [Å] | 2.000 | 1.970 |
Rmerge | 0.100 | 0.160 |
Number of reflections | 16091 | |
<I/σ(I)> | 4.5 | 3.7 |
Completeness [%] | 97.4 | 86.7 |
Redundancy | 6.1 | 5.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5 | PROTEASE 2MG/ML. PRECIPITANT 0.7M NACL, 100MM MES PH5.5 |