5QPC
Crystal Structure of DCP2 (NUDT20) after initial refinement with no ligand modelled (structure $n)
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 | 2017-07-27 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.230, 61.198, 66.037 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.890 - 1.660 |
| R-factor | 0.1988 |
| Rwork | 0.197 |
| R-free | 0.23600 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5mp0 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.769 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.29) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.060 | 29.060 | 1.710 |
| High resolution limit [Å] | 1.660 | 7.430 | 1.660 |
| Rmerge | 0.042 | 0.023 | 0.837 |
| Rmeas | 0.046 | 0.026 | 0.911 |
| Rpim | 0.018 | 0.011 | 0.357 |
| Total number of observations | 152887 | 1857 | 10793 |
| Number of reflections | 23655 | ||
| <I/σ(I)> | 21.4 | 62.8 | 2.2 |
| Completeness [%] | 99.8 | 98.3 | 98.3 |
| Redundancy | 6.5 | 5.9 | 6.4 |
| CC(1/2) | 0.999 | 0.998 | 0.821 |
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 |
