6AOC
Crystal Structure of an N-Hydroxythienopyrimidine-2,4-dione RNase H Active Site Inhibitor with Multiple Binding Modes to HIV Reverse Transcriptase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-07-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.033 |
Spacegroup name | P 1 |
Unit cell lengths | 70.370, 89.120, 112.730 |
Unit cell angles | 105.72, 95.03, 110.72 |
Refinement procedure
Resolution | 55.318 - 1.800 |
R-factor | 0.1883 |
Rwork | 0.186 |
R-free | 0.22580 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kfb |
RMSD bond length | 0.010 |
RMSD bond angle | 0.983 |
Data reduction software | XDS |
Data scaling software | xia2 (0.4.0.338) |
Phasing software | MrBUMP |
Refinement software | PHENIX ((1.11.1_2575)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 55.320 | 55.340 | 1.830 |
High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
Rmeas | 0.062 | 0.038 | 1.812 |
Rpim | 0.033 | 0.020 | 0.984 |
Total number of observations | 761476 | 38373 | 34281 |
Number of reflections | 217194 | 11006 | 10575 |
<I/σ(I)> | 9.9 | 29.9 | 0.7 |
Completeness [%] | 97.1 | 98.3 | 94.6 |
Redundancy | 3.5 | 3.5 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6 | 291 | PEG 3350, SODIUM POTASSIUM PHOSPHATE, ETHYLENE GLYCOL, TRIS |