5QOU
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z296300542
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Detector technology | PIXEL |
| Collection date | 2017-07-26 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.268, 60.447, 65.695 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.520 - 2.190 |
| R-factor | 0.197 |
| Rwork | 0.195 |
| R-free | 0.25160 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5mp0 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.646 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 28.860 | 28.860 | 2.250 |
| High resolution limit [Å] | 2.190 | 9.790 | 2.190 |
| Rmerge | 0.068 | 0.021 | 1.069 |
| Rmeas | 0.074 | 0.023 | 1.164 |
| Rpim | 0.029 | 0.009 | 0.454 |
| Total number of observations | 67048 | 782 | 4479 |
| Number of reflections | 10290 | ||
| <I/σ(I)> | 16.3 | 54.6 | 1.9 |
| Completeness [%] | 99.3 | 95.3 | 96.1 |
| Redundancy | 6.5 | 5.7 | 6.4 |
| CC(1/2) | 0.999 | 0.999 | 0.791 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 277 | 0.1 M acetate, pH 4.5, 5-25% PEG3350 |
