5QJI
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1899842917
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 | 48.980, 59.770, 79.380 |
| Unit cell angles | 79.84, 81.43, 75.99 |
Refinement procedure
| Resolution | 77.650 - 1.690 |
| R-factor | 0.2588 |
| Rwork | 0.257 |
| R-free | 0.30070 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.865 |
| 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] | 77.650 | 77.650 | 1.730 |
| High resolution limit [Å] | 1.690 | 7.560 | 1.690 |
| Rmerge | 0.048 | 0.040 | 0.643 |
| Rmeas | 0.056 | 0.047 | 0.910 |
| Rpim | 0.030 | 0.024 | 0.643 |
| Total number of observations | 302983 | 3971 | 11594 |
| Number of reflections | 92935 | ||
| <I/σ(I)> | 12.3 | 53.5 | 0.7 |
| Completeness [%] | 97.1 | 98.4 | 95.5 |
| Redundancy | 3.3 | 3.7 | 1.7 |
| CC(1/2) | 0.998 | 0.996 | 0.638 |
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 |
