5QJQ
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z56791867
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 | 2018-07-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 1 |
| Unit cell lengths | 48.923, 59.630, 79.839 |
| Unit cell angles | 79.67, 82.01, 76.26 |
Refinement procedure
| Resolution | 78.140 - 1.550 |
| R-factor | 0.2129 |
| Rwork | 0.211 |
| R-free | 0.23990 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.834 |
| 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] | 78.170 | 78.170 | 1.590 |
| High resolution limit [Å] | 1.550 | 6.930 | 1.550 |
| Rmerge | 0.025 | 0.019 | 0.389 |
| Rmeas | 0.035 | 0.027 | 0.550 |
| Rpim | 0.025 | 0.019 | 0.389 |
| Total number of observations | 200660 | 2405 | 12199 |
| Number of reflections | 119114 | ||
| <I/σ(I)> | 11.2 | 34.8 | 1.1 |
| Completeness [%] | 95.5 | 97 | 93.6 |
| Redundancy | 1.7 | 1.8 | 1.4 |
| CC(1/2) | 0.998 | 0.997 | 0.814 |
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 |
