4UFZ
Synthesis of Novel NAD Dependant DNA Ligase Inhibitors via Negishi Cross-Coupling: Development of SAR and Resistance Studies
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-03-13 |
| Detector | RIGAKU CCD |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 138.814, 138.814, 56.165 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.880 - 2.330 |
| R-factor | 0.2222 |
| Rwork | 0.221 |
| R-free | 0.25020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.000 |
| Data reduction software | d*TREK |
| Data scaling software | DTSCALE |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.000 | 2.410 |
| High resolution limit [Å] | 2.330 | 2.330 |
| Rmerge | 0.070 | 0.320 |
| Number of reflections | 23253 | |
| <I/σ(I)> | 2.8 | 0.5 |
| Completeness [%] | 96.7 | 91.1 |
| Redundancy | 4.38 | 3.18 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
