5NQR
Potent inhibitors of NUDT5 silence hormone signaling in breast cancer
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-12-09 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 111.599, 39.303, 98.723 |
| Unit cell angles | 90.00, 122.22, 90.00 |
Refinement procedure
| Resolution | 41.762 - 2.200 |
| R-factor | 0.1826 |
| Rwork | 0.180 |
| R-free | 0.23800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ac9 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.389 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (dev_1631) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.800 | 2.300 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 18626 | |
| <I/σ(I)> | 9.7 | |
| Completeness [%] | 96.6 | 93.2 |
| Redundancy | 3.2 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 291.15 | 0.1 M HEPES, pH 7.5, 300 mM NaCl, 10% Glycerol, and 1 mM TCEP |
