5QJJ
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z24758179
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 | 48.863, 59.604, 79.855 |
| Unit cell angles | 79.70, 81.81, 76.08 |
Refinement procedure
| Resolution | 78.140 - 1.710 |
| R-factor | 0.2162 |
| Rwork | 0.214 |
| R-free | 0.24720 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.791 |
| 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] | 49.860 | 49.860 | 1.750 |
| High resolution limit [Å] | 1.710 | 7.650 | 1.710 |
| Rmerge | 0.030 | 0.018 | 0.520 |
| Rmeas | 0.043 | 0.025 | 0.735 |
| Rpim | 0.030 | 0.018 | 0.520 |
| Total number of observations | 155108 | 1892 | 11088 |
| Number of reflections | 88844 | ||
| <I/σ(I)> | 12.4 | 86.6 | 0.2 |
| Completeness [%] | 96.0 | 98.8 | 94.9 |
| Redundancy | 1.7 | 1.9 | 1.7 |
| CC(1/2) | 0.997 | 0.997 | 0.689 |
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 |
