5QJK
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z373221060
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 | 2018-07-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 1 |
| Unit cell lengths | 48.961, 59.772, 80.215 |
| Unit cell angles | 79.30, 81.69, 75.95 |
Refinement procedure
| Resolution | 78.390 - 1.650 |
| R-factor | 0.2082 |
| Rwork | 0.207 |
| R-free | 0.23730 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.822 |
| 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] | 50.140 | 50.140 | 1.690 |
| High resolution limit [Å] | 1.650 | 7.380 | 1.650 |
| Rmerge | 0.048 | 0.034 | 0.580 |
| Rmeas | 0.057 | 0.041 | 0.717 |
| Rpim | 0.031 | 0.021 | 0.412 |
| Total number of observations | 341941 | 4216 | 19946 |
| Number of reflections | 100346 | ||
| <I/σ(I)> | 11.2 | 30.2 | 1.4 |
| Completeness [%] | 96.7 | 98.9 | 94.6 |
| Redundancy | 3.4 | 3.7 | 2.7 |
| CC(1/2) | 0.995 | 0.997 | 0.775 |
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 |
