7SO3
Crystal Structure of HIV-1 Reverse Transcriptase K103N/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 | 162.597, 73.870, 108.435 |
Unit cell angles | 90.00, 101.56, 90.00 |
Refinement procedure
Resolution | 43.116 - 2.767 |
R-factor | 0.226 |
Rwork | 0.223 |
R-free | 0.27230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2zd1 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.863 |
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 | 2.800 |
High resolution limit [Å] | 2.750 | 7.460 | 2.750 |
Rmerge | 0.114 | 0.068 | 0.520 |
Total number of observations | 109995 | ||
Number of reflections | 31488 | 1539 | 1527 |
<I/σ(I)> | 12.3 | ||
Completeness [%] | 97.7 | 91.3 | 95.6 |
Redundancy | 3.5 | 3.2 | 3 |
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 |