5QJB
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1787627869
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 | 49.598, 60.134, 79.856 |
| Unit cell angles | 79.31, 80.90, 75.37 |
Refinement procedure
| Resolution | 77.930 - 1.660 |
| R-factor | 0.2524 |
| Rwork | 0.250 |
| R-free | 0.29150 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.671 |
| 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] | 57.530 | 57.530 | 1.700 |
| High resolution limit [Å] | 1.660 | 7.420 | 1.660 |
| Rmerge | 0.031 | 0.024 | 0.596 |
| Rmeas | 0.044 | 0.034 | 0.843 |
| Rpim | 0.031 | 0.024 | 0.596 |
| Total number of observations | 172357 | 2079 | 11489 |
| Number of reflections | 98938 | ||
| <I/σ(I)> | 9.6 | 29.6 | 1.1 |
| Completeness [%] | 96.0 | 97.8 | 94 |
| Redundancy | 1.7 | 1.8 | 1.6 |
| CC(1/2) | 0.998 | 0.996 | 0.693 |
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 |
