3TTZ
Crystal structure of a topoisomerase ATPase inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-12 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 143.178, 55.629, 51.216 |
| Unit cell angles | 90.00, 100.37, 90.00 |
Refinement procedure
| Resolution | 51.739 - 1.630 |
| R-factor | 0.1736 |
| Rwork | 0.172 |
| R-free | 0.19420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.894 |
| Data scaling software | SCALA (3.3.15) |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 51.739 | 51.739 | 1.720 |
| High resolution limit [Å] | 1.630 | 5.160 | 1.630 |
| Rmerge | 0.025 | 0.167 | |
| Total number of observations | 5669 | 9775 | |
| Number of reflections | 44473 | ||
| <I/σ(I)> | 18.6 | 23.5 | 4.7 |
| Completeness [%] | 90.2 | 97.7 | 75.2 |
| Redundancy | 2.6 | 3.6 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | inhibitor soak | 7.5 | 293 | 19-30% PEG3350, 0.1MHepes, pH 7.5, 0.2M MgCl2, inhibitor soak, temperature 293K |
