3V4J
First-In-Class Small Molecule Inhibitors of the Single-strand DNA Cytosine Deaminase APOBEC3G
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-09-01 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.541 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.080, 67.764, 64.472 |
| Unit cell angles | 90.00, 107.38, 90.00 |
Refinement procedure
| Resolution | 28.010 - 2.040 |
| R-factor | 0.23064 |
| Rwork | 0.228 |
| R-free | 0.27569 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ir2 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.399 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| 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] | 61.530 | 50.000 | 2.110 |
| High resolution limit [Å] | 2.040 | 4.390 | 2.040 |
| Rmerge | 0.061 | 0.039 | 0.539 |
| Number of reflections | 26971 | ||
| <I/σ(I)> | 13.6 | ||
| Completeness [%] | 96.5 | 97.6 | 94.3 |
| Redundancy | 5 | 4.9 | 4.9 |
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 |
