5TUQ
Crystal Structure of a 6-Cyclohexylmethyl-3-hydroxypyrimidine-2,4-dione Inhibitor in Complex with HIV Reverse Transcriptase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-04-10 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.03 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 161.901, 72.355, 107.334 |
| Unit cell angles | 90.00, 99.87, 90.00 |
Refinement procedure
| Resolution | 48.022 - 2.705 |
| R-factor | 0.2152 |
| Rwork | 0.212 |
| R-free | 0.26470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4g1q |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.669 |
| Data scaling software | Aimless (0.5.25) |
| Phasing software | PHASER (2.6.1) |
| Refinement software | PHENIX ((1.11.1_2575)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.020 | 48.020 | 2.840 |
| High resolution limit [Å] | 2.700 | 8.970 | 2.700 |
| Rmerge | 0.086 | 0.038 | 1.182 |
| Rmeas | 0.092 | 0.041 | 1.268 |
| Rpim | 0.033 | 0.016 | 0.458 |
| Total number of observations | 254208 | 6569 | 32911 |
| Number of reflections | 33593 | ||
| <I/σ(I)> | 14.7 | 42.5 | 1.8 |
| Completeness [%] | 99.7 | 99.3 | 97.8 |
| Redundancy | 7.6 | 6.8 | 7.6 |
| CC(1/2) | 0.999 | 0.998 | 0.764 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.1 | 291 | PEG 3350, SODIUM POTASSIUM PHOSPHATE, ETHYLENE GLYCOL, MES |
