5QOT
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1592710382
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 | 47.956, 60.468, 65.205 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.380 - 1.680 |
| R-factor | 0.1977 |
| Rwork | 0.195 |
| R-free | 0.24830 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5mp0 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.018 |
| 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] | 28.700 | 28.700 | 1.720 |
| High resolution limit [Å] | 1.680 | 7.510 | 1.680 |
| Rmerge | 0.033 | 0.018 | 0.691 |
| Rmeas | 0.036 | 0.020 | 0.765 |
| Rpim | 0.014 | 0.009 | 0.321 |
| Total number of observations | 140864 | 1640 | 8685 |
| Number of reflections | 22122 | ||
| <I/σ(I)> | 24.2 | 69.7 | 2.4 |
| Completeness [%] | 99.5 | 97.9 | 98.6 |
| Redundancy | 6.4 | 5.5 | 5.5 |
| CC(1/2) | 1.000 | 0.999 | 0.861 |
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 |
