5QOQ
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z2895259680
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 | 48.388, 60.478, 65.620 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.510 - 1.490 |
| R-factor | 0.2137 |
| Rwork | 0.212 |
| R-free | 0.25670 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5mp0 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.677 |
| 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] | 28.840 | 28.840 | 1.530 |
| High resolution limit [Å] | 1.490 | 6.660 | 1.490 |
| Rmerge | 0.030 | 0.031 | 0.529 |
| Rmeas | 0.032 | 0.035 | 0.607 |
| Rpim | 0.013 | 0.015 | 0.294 |
| Total number of observations | 186983 | 2217 | 9318 |
| Number of reflections | 32111 | ||
| <I/σ(I)> | 26.2 | 66.5 | 2.1 |
| Completeness [%] | 99.8 | 98.2 | 98 |
| Redundancy | 5.8 | 5.3 | 4.1 |
| CC(1/2) | 0.999 | 0.998 | 0.900 |
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 |
