3V4K
First-In-Class Small Molecule Inhibitors of the Single-strand DNA Cytosine Deaminase APOBEC3G
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 | 2011-02-27 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.033 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.190, 72.170, 96.810 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.750 - 1.380 |
| R-factor | 0.1842 |
| Rwork | 0.183 |
| R-free | 0.21470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ir2 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.409 |
| Data reduction software | MOSFLM |
| Data scaling software | XSCALE |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC (refmac_5.6.0081) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.750 | 1.150 | |
| High resolution limit [Å] | 1.130 | 5.030 | 1.130 |
| Rmerge | 0.057 | 0.033 | |
| Number of reflections | 121903 | 1610 | 397 |
| <I/σ(I)> | 9.65 | 28.63 | |
| Completeness [%] | 67.4 | 71.6 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.1M HEPES, pH 7.5, 10% PEG 4000, 0.1M Magnesium Chloride, vapor diffusion, sitting drop, temperature 277K |
