5QK4
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z44590919
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 | 2018-07-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 1 |
| Unit cell lengths | 49.409, 59.931, 80.076 |
| Unit cell angles | 79.27, 81.33, 75.46 |
Refinement procedure
| Resolution | 78.200 - 1.620 |
| R-factor | 0.2241 |
| Rwork | 0.223 |
| R-free | 0.25480 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.962 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.540 | 47.540 | 1.700 |
| High resolution limit [Å] | 1.620 | 5.110 | 1.620 |
| Rmerge | 0.059 | 0.053 | 0.852 |
| Rmeas | 0.084 | 0.075 | 1.204 |
| Rpim | 0.059 | 0.053 | 0.851 |
| Total number of observations | 187778 | 6017 | 24775 |
| Number of reflections | 105652 | ||
| <I/σ(I)> | 6.9 | 17.1 | 0.8 |
| Completeness [%] | 95.2 | 95.3 | 94.4 |
| Redundancy | 1.8 | 1.8 | 1.6 |
| CC(1/2) | 0.991 | 0.985 | 0.543 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 33 % PEG4k, 0.2 MgCl2 and 0.1 M Tris |
