7SO2
Crystal Structure of HIV-1 Reverse Transcriptase Y181C Variant in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 80 |
Detector technology | CCD |
Collection date | 2013-10-18 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 161.105, 73.101, 107.820 |
Unit cell angles | 90.00, 99.63, 90.00 |
Refinement procedure
Resolution | 42.880 - 3.089 |
R-factor | 0.2304 |
Rwork | 0.228 |
R-free | 0.28170 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2zd1 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.649 |
Data reduction software | DENZO |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 3.150 |
High resolution limit [Å] | 3.089 | 8.400 | 3.089 |
Rmerge | 0.087 | 0.051 | 0.515 |
Number of reflections | 22651 | 1155 | 1130 |
<I/σ(I)> | 11.5 | ||
Completeness [%] | 99.6 | 96.2 | 98.9 |
Redundancy | 3.6 | 3.5 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277.15 | 18% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid, pH 7.5 |