5QOV
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1699011516
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 | 48.280, 60.350, 65.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.270 - 1.650 |
| R-factor | 0.1969 |
| Rwork | 0.195 |
| R-free | 0.23960 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5mp0 |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.135 |
| 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] | 37.700 | 37.700 | 1.690 |
| High resolution limit [Å] | 1.650 | 7.380 | 1.650 |
| Rmerge | 0.046 | 0.021 | 1.117 |
| Rmeas | 0.050 | 0.024 | 1.237 |
| Rpim | 0.020 | 0.010 | 0.521 |
| Total number of observations | 147555 | 1676 | 9019 |
| Number of reflections | 23208 | ||
| <I/σ(I)> | 18.2 | 56.8 | 1.5 |
| Completeness [%] | 98.9 | 98.1 | 97.9 |
| Redundancy | 6.4 | 5.3 | 5.5 |
| CC(1/2) | 0.999 | 0.999 | 0.645 |
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 |
