5QJ9
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z768399682
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 | 49.594, 59.884, 79.674 |
| Unit cell angles | 79.45, 81.18, 75.37 |
Refinement procedure
| Resolution | 77.830 - 1.850 |
| R-factor | 0.2442 |
| Rwork | 0.242 |
| R-free | 0.28840 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.787 |
| 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] | 77.820 | 77.820 | 1.900 |
| High resolution limit [Å] | 1.850 | 8.270 | 1.850 |
| Rmerge | 0.048 | 0.023 | 0.573 |
| Rmeas | 0.068 | 0.032 | 0.810 |
| Rpim | 0.048 | 0.023 | 0.573 |
| Total number of observations | 124530 | 1558 | 9217 |
| Number of reflections | 71290 | ||
| <I/σ(I)> | 7.1 | 22.7 | 0.9 |
| Completeness [%] | 96.5 | 99 | 95.4 |
| Redundancy | 1.7 | 1.9 | 1.8 |
| CC(1/2) | 0.997 | 0.997 | 0.674 |
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 |
