5QK0
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1270312110
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 | 49.672, 60.151, 79.779 |
| Unit cell angles | 79.37, 80.65, 75.23 |
Refinement procedure
| Resolution | 77.830 - 1.440 |
| R-factor | 0.3077 |
| Rwork | 0.306 |
| R-free | 0.33840 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.972 |
| 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] | 47.680 | 47.680 | 1.520 |
| High resolution limit [Å] | 1.440 | 4.550 | 1.440 |
| Rmerge | 0.041 | 0.038 | 1.119 |
| Rmeas | 0.058 | 0.054 | 1.583 |
| Rpim | 0.041 | 0.038 | 1.119 |
| Total number of observations | 216147 | 7740 | 21832 |
| Number of reflections | 130398 | ||
| <I/σ(I)> | 6.3 | 21.1 | 0.4 |
| Completeness [%] | 82.5 | 85.9 | 70 |
| Redundancy | 1.7 | 1.8 | 1.4 |
| CC(1/2) | 0.995 | 0.992 | 0.464 |
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 |
