5QOZ
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with PB1787571279
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 | 48.125, 60.472, 64.951 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.300 - 1.700 |
| R-factor | 0.2194 |
| Rwork | 0.217 |
| R-free | 0.27500 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5mp0 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.091 |
| 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] | 28.610 | 28.610 | 1.740 |
| High resolution limit [Å] | 1.700 | 7.590 | 1.700 |
| Rmerge | 0.081 | 0.057 | 0.854 |
| Rmeas | 0.088 | 0.064 | 0.948 |
| Rpim | 0.035 | 0.028 | 0.405 |
| Total number of observations | 134871 | 1583 | 8143 |
| Number of reflections | 21501 | ||
| <I/σ(I)> | 13.7 | 32 | 1.9 |
| Completeness [%] | 99.5 | 98 | 97.7 |
| Redundancy | 6.3 | 5.5 | 5.3 |
| CC(1/2) | 0.996 | 0.993 | 0.756 |
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 |
