2WL0
HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimic with Improved Cell-Based Antiviral Activity
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 |
Collection date | 2008-02-13 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.330, 85.950, 46.440 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 1.900 |
R-factor | 0.2146 |
Rwork | 0.215 |
R-free | 0.24400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1d4j |
RMSD bond length | 0.006 |
RMSD bond angle | 1.197 |
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] | 15.800 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.060 | 0.110 |
Number of reflections | 15805 | |
<I/σ(I)> | 20.4 | 10 |
Completeness [%] | 86.0 | 87.7 |
Redundancy | 4.3 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.5 | 2 MG/ML PROTEASE, 0.7 M NACL, 100 MM MES PH5.5 |