5QTQ
PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with FS-1169
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 | 48.998, 59.703, 80.195 |
| Unit cell angles | 79.38, 81.67, 75.86 |
Refinement procedure
| Resolution | 47.300 - 1.820 |
| R-factor | 0.2133 |
| Rwork | 0.211 |
| R-free | 0.24960 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.501 |
| 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] | 47.250 | 47.250 | 1.870 |
| High resolution limit [Å] | 1.820 | 8.140 | 1.820 |
| Rmerge | 0.043 | 0.020 | 0.567 |
| Rmeas | 0.061 | 0.028 | 0.802 |
| Rpim | 0.043 | 0.020 | 0.567 |
| Total number of observations | 130622 | 1600 | 9595 |
| Number of reflections | 74407 | ||
| <I/σ(I)> | 8.8 | 30.4 | 1.2 |
| Completeness [%] | 96.4 | 98.5 | 95.8 |
| Redundancy | 1.8 | 1.9 | 1.7 |
| CC(1/2) | 0.997 | 0.997 | 0.651 |
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 |
