4MFB
Crystal Structure of HIV-1 Reverse Transcriptase 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] | 77 |
Detector technology | CCD |
Collection date | 2012-10-03 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.075 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 223.946, 69.404, 104.874 |
Unit cell angles | 90.00, 105.87, 90.00 |
Refinement procedure
Resolution | 36.603 - 2.880 |
R-factor | 0.2368 |
Rwork | 0.237 |
R-free | 0.26940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4h4m |
RMSD bond length | 0.003 |
RMSD bond angle | 0.770 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.930 |
High resolution limit [Å] | 2.880 | 7.810 | 2.880 |
Rmerge | 0.028 | 0.479 | |
Number of reflections | 35128 | ||
<I/σ(I)> | 28.2 | ||
Completeness [%] | 99.0 | 93.4 | 91.2 |
Redundancy | 3.7 | 3.5 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 12.5% (w/v) PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM MES pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |