8STP
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), 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] | 80 |
Detector technology | CCD |
Collection date | 2013-03-29 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.075 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 223.731, 68.798, 105.207 |
Unit cell angles | 90.00, 105.66, 90.00 |
Refinement procedure
Resolution | 35.900 - 3.090 |
R-factor | 0.218 |
Rwork | 0.215 |
R-free | 0.25170 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.451 |
Data reduction software | HKL-2000 |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 3.130 |
High resolution limit [Å] | 3.080 | 8.350 | 3.080 |
Rmerge | 0.084 | 0.045 | 0.521 |
Total number of observations | 106127 | ||
Number of reflections | 28407 | 1360 | 1399 |
<I/σ(I)> | 13.3 | ||
Completeness [%] | 99.5 | 90.9 | 100 |
Redundancy | 3.7 | 3.5 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 50 mM HEPES pH 7.5, 12% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |