5QK9
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z102895082
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 | 2018-07-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 1 |
| Unit cell lengths | 49.333, 59.839, 80.492 |
| Unit cell angles | 79.07, 81.63, 75.64 |
Refinement procedure
| Resolution | 78.610 - 1.560 |
| R-factor | 0.2164 |
| Rwork | 0.214 |
| R-free | 0.25110 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.881 |
| 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 | 1.640 |
| High resolution limit [Å] | 1.560 | 4.930 | 1.560 |
| Rmerge | 0.033 | 0.022 | 0.904 |
| Rmeas | 0.047 | 0.031 | 1.278 |
| Rpim | 0.033 | 0.022 | 0.904 |
| Total number of observations | 196670 | 6689 | 25656 |
| Number of reflections | 113723 | ||
| <I/σ(I)> | 9 | 29.9 | 0.7 |
| Completeness [%] | 91.5 | 94.8 | 94.2 |
| Redundancy | 1.7 | 1.8 | 1.5 |
| CC(1/2) | 0.998 | 0.997 | 0.441 |
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 |
