5QJG
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z44567722
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 | 48.852, 59.531, 80.121 |
| Unit cell angles | 79.71, 82.19, 76.21 |
Refinement procedure
| Resolution | 78.460 - 1.570 |
| R-factor | 0.2069 |
| Rwork | 0.206 |
| R-free | 0.23280 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.741 |
| 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] | 49.940 | 49.940 | 1.610 |
| High resolution limit [Å] | 1.570 | 7.020 | 1.570 |
| Rmerge | 0.043 | 0.037 | 0.537 |
| Rmeas | 0.052 | 0.044 | 0.704 |
| Rpim | 0.027 | 0.023 | 0.446 |
| Total number of observations | 384331 | 4788 | 15171 |
| Number of reflections | 115731 | ||
| <I/σ(I)> | 11.4 | 30.8 | 1.2 |
| Completeness [%] | 96.5 | 99.3 | 93.9 |
| Redundancy | 3.3 | 3.6 | 1.8 |
| CC(1/2) | 0.998 | 0.995 | 0.713 |
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 |
