4O4G
Crystal Structure of HIV-1 Reverse Transcriptase in complex with 4-((4-(mesitylamino)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ527), a non-nucleoside inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 77 |
Detector technology | CCD |
Collection date | 2013-08-03 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.075 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 163.037, 73.400, 109.728 |
Unit cell angles | 90.00, 100.06, 90.00 |
Refinement procedure
Resolution | 43.239 - 2.712 |
R-factor | 0.2395 |
Rwork | 0.236 |
R-free | 0.29950 |
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 | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.680 |
High resolution limit [Å] | 2.630 | 7.130 | 2.630 |
Rmerge | 0.063 | ||
Number of reflections | 38084 | ||
<I/σ(I)> | 29.3 | ||
Completeness [%] | 98.9 | 82.3 | 99.9 |
Redundancy | 3.7 | 3.2 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 20.0% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine-HCl, and 50 mM citric acid pH 5.5 or 50 mM HEPES pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |