4LPB
Crystal structure of a topoisomerase ATPase inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-10-12 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 73.411, 94.706, 61.180 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.080 - 1.750 |
| R-factor | 0.1951 |
| Rwork | 0.194 |
| R-free | 0.22360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.079 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.21) |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 22.092 | 22.092 | 1.840 |
| High resolution limit [Å] | 1.608 | 5.530 | 1.750 |
| Rmerge | 0.093 | 0.052 | 0.577 |
| Total number of observations | 4679 | 22567 | |
| Number of reflections | 21859 | ||
| <I/σ(I)> | 14.7 | 11.8 | 1.2 |
| Completeness [%] | 99.9 | 96.4 | 100 |
| Redundancy | 7.1 | 6.3 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 18-25% Peg4000, 0.2M Ammonium Acetate, 0.1M MIB pH 7, hanging drop, inhibitor soak, temperature 293K, VAPOR DIFFUSION, HANGING DROP |
