5QKA
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z2377835233
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 | 49.753, 60.122, 79.520 |
| Unit cell angles | 79.24, 81.03, 75.23 |
Refinement procedure
| Resolution | 77.610 - 1.550 |
| R-factor | 0.2475 |
| Rwork | 0.245 |
| R-free | 0.28630 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.811 |
| 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] | 47.790 | 47.790 | 1.630 |
| High resolution limit [Å] | 1.550 | 4.890 | 1.550 |
| Rmerge | 0.024 | 0.017 | 0.933 |
| Rmeas | 0.033 | 0.024 | 1.319 |
| Rpim | 0.024 | 0.017 | 0.932 |
| Total number of observations | 205200 | 6597 | 25919 |
| Number of reflections | 118439 | ||
| <I/σ(I)> | 9.3 | 31.4 | 0.5 |
| Completeness [%] | 92.9 | 91.3 | 94.3 |
| Redundancy | 1.7 | 1.8 | 1.5 |
| CC(1/2) | 0.999 | 0.998 | 0.513 |
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 |
