5R58
PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13542a
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 | 2016-07-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.540, 52.240, 101.680 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.450 - 1.980 |
| R-factor | 0.1963 |
| Rwork | 0.192 |
| R-free | 0.26640 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5lf9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.562 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.26) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 28.430 | 28.430 | 2.030 |
| High resolution limit [Å] | 1.980 | 8.850 | 1.980 |
| Rmerge | 0.151 | 0.037 | 1.398 |
| Rmeas | 0.165 | 0.041 | 1.518 |
| Rpim | 0.065 | 0.017 | 0.586 |
| Total number of observations | 121575 | 1407 | 9027 |
| Number of reflections | 19009 | ||
| <I/σ(I)> | 9 | 36.5 | 1.4 |
| Completeness [%] | 99.7 | 96.2 | 99.8 |
| Redundancy | 6.4 | 5.7 | 6.6 |
| CC(1/2) | 0.997 | 0.998 | 0.547 |
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 |
