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 |