5QOS
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1187701032
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 | 48.019, 60.478, 64.902 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.280 - 1.700 |
| R-factor | 0.1967 |
| Rwork | 0.194 |
| R-free | 0.25190 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5mp0 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.987 |
| 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] | 28.590 | 28.590 | 1.740 |
| High resolution limit [Å] | 1.700 | 7.590 | 1.700 |
| Rmerge | 0.039 | 0.022 | 0.716 |
| Rmeas | 0.043 | 0.025 | 0.789 |
| Rpim | 0.017 | 0.011 | 0.328 |
| Total number of observations | 136822 | 1582 | 8395 |
| Number of reflections | 21441 | ||
| <I/σ(I)> | 22.1 | 63.7 | 2.3 |
| Completeness [%] | 99.6 | 97.9 | 96.8 |
| Redundancy | 6.4 | 5.5 | 5.5 |
| CC(1/2) | 0.999 | 0.999 | 0.856 |
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 |
