5R52
PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N14004a
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 | 49.570, 52.370, 101.880 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.620 - 1.480 |
| R-factor | 0.1888 |
| Rwork | 0.187 |
| R-free | 0.21750 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5lf9 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.658 |
| 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] | 46.580 | 46.580 | 1.520 |
| High resolution limit [Å] | 1.480 | 6.620 | 1.480 |
| Rmerge | 0.079 | 0.036 | 1.692 |
| Rmeas | 0.086 | 0.039 | 1.849 |
| Rpim | 0.034 | 0.016 | 0.738 |
| Total number of observations | 291337 | 3326 | 20036 |
| Number of reflections | 45068 | ||
| <I/σ(I)> | 11.5 | 39.2 | 1.1 |
| Completeness [%] | 99.9 | 99.7 | 99.8 |
| Redundancy | 6.5 | 5.6 | 6.1 |
| CC(1/2) | 0.999 | 0.998 | 0.474 |
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 |
