5J1E
Crystal Structure of a Hydroxypyridone Carboxylic Acid Active-Site RNase H Inhibitor in Complex with HIV Reverse Transcriptase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 4.2.2 |
Synchrotron site | ALS |
Beamline | 4.2.2 |
Temperature [K] | 100 |
Detector technology | CMOS |
Collection date | 2016-01-24 |
Detector | RDI CMOS_8M |
Wavelength(s) | 0.976 |
Spacegroup name | P 1 |
Unit cell lengths | 69.070, 89.310, 108.220 |
Unit cell angles | 105.47, 92.69, 110.80 |
Refinement procedure
Resolution | 63.765 - 2.900 |
R-factor | 0.256 |
Rwork | 0.254 |
R-free | 0.29450 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1dlo |
RMSD bond length | 0.004 |
RMSD bond angle | 0.567 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 63.770 | 63.770 | 3.000 |
High resolution limit [Å] | 2.900 | 11.600 | 2.900 |
Rmerge | 0.086 | 0.032 | 0.724 |
Rmeas | 0.093 | 0.035 | 0.779 |
Rpim | 0.034 | 0.014 | 0.285 |
Total number of observations | 367887 | 5432 | 33998 |
Number of reflections | 49891 | ||
<I/σ(I)> | 17.9 | 51.8 | 3.1 |
Completeness [%] | 97.8 | 98.9 | 97.5 |
Redundancy | 7.4 | 6.9 | 7.4 |
CC(1/2) | 0.999 | 0.999 | 0.870 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.1 | 291 | PEG 3350, SODIUM POTASSIUM PHOSPHATE, ETHYLENE GLYCOL, MES |