5RKZ
PanDDA analysis group deposition of ground-state model of human NUDT22 screened against the DSPL fragment library by X-ray Crystallography
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-03-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.550, 52.390, 101.730 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.920 - 1.380 |
| R-factor | 0.1849 |
| Rwork | 0.183 |
| R-free | 0.21110 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5lf9 |
| RMSD bond length | 0.023 |
| RMSD bond angle | 2.076 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.26) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.870 | 50.870 | 1.420 |
| High resolution limit [Å] | 1.380 | 6.170 | 1.380 |
| Rmerge | 0.062 | 0.035 | 1.491 |
| Rmeas | 0.068 | 0.038 | 1.659 |
| Rpim | 0.027 | 0.016 | 0.719 |
| Total number of observations | 348246 | 4144 | 21158 |
| Number of reflections | 55239 | ||
| <I/σ(I)> | 13.5 | 46.2 | 1.1 |
| Completeness [%] | 99.9 | 99.7 | 99.8 |
| Redundancy | 6.3 | 5.7 | 5.2 |
| CC(1/2) | 0.999 | 0.998 | 0.535 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.1M HEPES pH 7.5, 0.3M sodium/potassium phosphate, 15% PEG Smear High, 20% ethylene glycol |
