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 |
