3DYA
HIV-1 RT with non-nucleoside inhibitor annulated Pyrazole 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-09-01 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97839 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 117.662, 153.669, 155.795 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.980 - 2.300 |
R-factor | 0.22076 |
Rwork | 0.218 |
R-free | 0.26570 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.320 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Number of reflections | 60666 | |
<I/σ(I)> | 1.15 | |
Completeness [%] | 96.6 | 47.8 |
Redundancy | 4.6 | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 293 | 1.15 M SODIUM MALONATE, 50 mM POTASSIUM PHOSPHATE PH 7.2, 5% ETHYLENE GLYCOL, VAPOR DIFFUSION, SITTING DROP, temperature 293K |