5QP7
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with PB1230873739
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 | 48.365, 60.452, 65.353 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.420 - 1.880 |
| R-factor | 0.1995 |
| Rwork | 0.197 |
| R-free | 0.25970 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5mp0 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.829 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 28.750 | 28.750 | 1.930 |
| High resolution limit [Å] | 1.880 | 8.410 | 1.880 |
| Rmerge | 0.053 | 0.020 | 0.660 |
| Rmeas | 0.058 | 0.022 | 0.715 |
| Rpim | 0.023 | 0.009 | 0.272 |
| Total number of observations | 104835 | 1233 | 7706 |
| Number of reflections | 16044 | ||
| <I/σ(I)> | 19.5 | 58.9 | 2.9 |
| Completeness [%] | 99.3 | 97.6 | 97.8 |
| Redundancy | 6.5 | 5.6 | 6.7 |
| CC(1/2) | 0.999 | 1.000 | 0.918 |
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 |
