5QTS
PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with 8J-537S
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 | 49.315, 59.910, 80.078 |
| Unit cell angles | 79.34, 81.27, 75.59 |
Refinement procedure
| Resolution | 50.110 - 1.850 |
| R-factor | 0.2182 |
| Rwork | 0.216 |
| R-free | 0.25100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.524 |
| 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] | 50.060 | 50.060 | 1.900 |
| High resolution limit [Å] | 1.850 | 8.270 | 1.850 |
| Rmerge | 0.040 | 0.015 | 0.718 |
| Rmeas | 0.056 | 0.021 | 1.016 |
| Rpim | 0.040 | 0.015 | 0.718 |
| Total number of observations | 125372 | 1523 | 9561 |
| Number of reflections | 71454 | ||
| <I/σ(I)> | 9.6 | 34.9 | 0.9 |
| Completeness [%] | 96.4 | 98.4 | 95.5 |
| Redundancy | 1.8 | 1.9 | 1.8 |
| CC(1/2) | 0.998 | 0.999 | 0.643 |
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 |
