5R5N
PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13595a
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 | 49.510, 52.190, 101.550 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.460 - 1.870 |
| R-factor | 0.1938 |
| Rwork | 0.191 |
| R-free | 0.24340 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5lf9 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.503 |
| 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] | 46.420 | 46.420 | 1.920 |
| High resolution limit [Å] | 1.870 | 8.360 | 1.870 |
| Rmerge | 0.118 | 0.029 | 1.491 |
| Rmeas | 0.130 | 0.032 | 1.639 |
| Rpim | 0.052 | 0.013 | 0.663 |
| Total number of observations | 125729 | 1717 | 8058 |
| Number of reflections | 21877 | ||
| <I/σ(I)> | 10.8 | 45.7 | 1.2 |
| Completeness [%] | 97.6 | 99.4 | 92.1 |
| Redundancy | 5.7 | 5.6 | 5.4 |
| CC(1/2) | 0.998 | 0.999 | 0.500 |
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 |
