5QTN
PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with SS-4432
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 | 2019-04-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 1 |
| Unit cell lengths | 49.083, 59.814, 79.586 |
| Unit cell angles | 79.55, 81.29, 75.78 |
Refinement procedure
| Resolution | 49.910 - 1.830 |
| R-factor | 0.24 |
| Rwork | 0.238 |
| R-free | 0.27490 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.474 |
| 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] | 49.840 | 49.840 | 1.880 |
| High resolution limit [Å] | 1.830 | 8.180 | 1.830 |
| Rmerge | 0.056 | 0.036 | 0.494 |
| Rmeas | 0.079 | 0.051 | 0.699 |
| Rpim | 0.056 | 0.036 | 0.494 |
| Total number of observations | 128429 | 1556 | 9618 |
| Number of reflections | 72935 | ||
| <I/σ(I)> | 6.3 | 14.9 | 1.2 |
| Completeness [%] | 96.5 | 98.9 | 95.6 |
| Redundancy | 1.8 | 1.9 | 1.8 |
| CC(1/2) | 0.979 | 0.986 | 0.723 |
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 |
