5QJ4
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1827602749
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 | 2018-07-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 1 |
| Unit cell lengths | 49.382, 59.834, 80.137 |
| Unit cell angles | 79.36, 81.67, 75.75 |
Refinement procedure
| Resolution | 78.330 - 1.890 |
| R-factor | 0.215 |
| Rwork | 0.213 |
| R-free | 0.25330 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.763 |
| 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] | 57.290 | 57.290 | 1.940 |
| High resolution limit [Å] | 1.890 | 8.450 | 1.890 |
| Rmerge | 0.050 | 0.027 | 0.557 |
| Rmeas | 0.071 | 0.038 | 0.787 |
| Rpim | 0.050 | 0.027 | 0.557 |
| Total number of observations | 116615 | 1489 | 8581 |
| Number of reflections | 67122 | ||
| <I/σ(I)> | 7.5 | 25.1 | 1 |
| Completeness [%] | 96.4 | 98.2 | 95.4 |
| Redundancy | 1.7 | 2 | 1.7 |
| CC(1/2) | 0.995 | 0.995 | 0.297 |
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 |
