5QJZ
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1696822287
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 | 49.426, 59.817, 79.902 |
| Unit cell angles | 79.61, 81.70, 75.99 |
Refinement procedure
| Resolution | 78.150 - 1.520 |
| R-factor | 0.2277 |
| Rwork | 0.226 |
| R-free | 0.26260 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.922 |
| 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] | 41.480 | 41.480 | 1.600 |
| High resolution limit [Å] | 1.520 | 4.810 | 1.520 |
| Rmerge | 0.019 | 0.012 | 1.258 |
| Rmeas | 0.027 | 0.017 | 1.779 |
| Rpim | 0.019 | 0.012 | 1.258 |
| Total number of observations | 215289 | 7019 | 26443 |
| Number of reflections | 125392 | ||
| <I/σ(I)> | 10.7 | 42.4 | 0.4 |
| Completeness [%] | 94.1 | 92.5 | 94.2 |
| Redundancy | 1.7 | 1.8 | 1.4 |
| CC(1/2) | 0.999 | 0.999 | 0.401 |
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 |
