5QTR
PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with FS-3764
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 | 2019-05-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 1 |
| Unit cell lengths | 48.992, 59.760, 80.343 |
| Unit cell angles | 79.35, 81.73, 75.91 |
Refinement procedure
| Resolution | 35.060 - 1.550 |
| R-factor | 0.1991 |
| Rwork | 0.198 |
| R-free | 0.22390 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.606 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.240 | 41.240 | 1.590 |
| High resolution limit [Å] | 1.550 | 6.930 | 1.550 |
| Rmerge | 0.023 | 0.018 | 0.454 |
| Rmeas | 0.032 | 0.026 | 0.642 |
| Rpim | 0.023 | 0.018 | 0.454 |
| Total number of observations | 195220 | 2405 | 10119 |
| Number of reflections | 118554 | ||
| <I/σ(I)> | 12.2 | 38.8 | 1.1 |
| Completeness [%] | 94.4 | 98 | 79 |
| Redundancy | 1.6 | 1.7 | 1.4 |
| CC(1/2) | 0.999 | 0.997 | 0.783 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293.15 | 33% PEG4000, 0.2 magnesium chloride, 0.1 M Tris |
