5QJ5
PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with Z44592329
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 | 2018-07-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 1 |
| Unit cell lengths | 49.146, 59.774, 80.086 |
| Unit cell angles | 79.47, 81.89, 75.78 |
Refinement procedure
| Resolution | 78.340 - 1.720 |
| R-factor | 0.2168 |
| Rwork | 0.215 |
| R-free | 0.25340 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.823 |
| 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] | 47.400 | 47.400 | 1.760 |
| High resolution limit [Å] | 1.720 | 7.690 | 1.720 |
| Rmerge | 0.031 | 0.023 | 0.720 |
| Rmeas | 0.044 | 0.033 | 1.018 |
| Rpim | 0.031 | 0.023 | 0.720 |
| Total number of observations | 155834 | 1900 | 11326 |
| Number of reflections | 88549 | ||
| <I/σ(I)> | 9.7 | 30.6 | 0.8 |
| Completeness [%] | 96.5 | 98.6 | 95.6 |
| Redundancy | 1.8 | 1.9 | 1.7 |
| CC(1/2) | 0.998 | 0.996 | 0.635 |
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 |
