5QJX
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z2856434778
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 | 48.520, 59.520, 80.620 |
| Unit cell angles | 79.68, 82.36, 76.36 |
Refinement procedure
| Resolution | 78.960 - 1.730 |
| R-factor | 0.2222 |
| Rwork | 0.220 |
| R-free | 0.25640 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.890 |
| 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] | 57.160 | 57.160 | 1.770 |
| High resolution limit [Å] | 1.730 | 7.740 | 1.730 |
| Rmerge | 0.051 | 0.030 | 0.623 |
| Rmeas | 0.072 | 0.042 | 0.882 |
| Rpim | 0.051 | 0.030 | 0.623 |
| Total number of observations | 154603 | 1862 | 11599 |
| Number of reflections | 86383 | ||
| <I/σ(I)> | 8.9 | 22.3 | 1.1 |
| Completeness [%] | 96.4 | 98.2 | 95.8 |
| Redundancy | 1.8 | 1.9 | 1.8 |
| CC(1/2) | 0.993 | 0.994 | 0.699 |
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 |
