5QP5
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z2895259681
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 | 47.804, 61.041, 65.760 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.780 - 1.900 |
| R-factor | 0.2043 |
| Rwork | 0.202 |
| R-free | 0.25260 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5mp0 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.825 |
| 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] | 28.950 | 28.950 | 1.950 |
| High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
| Rmerge | 0.046 | 0.040 | 0.785 |
| Rmeas | 0.051 | 0.044 | 0.848 |
| Rpim | 0.020 | 0.019 | 0.320 |
| Total number of observations | 102390 | 1171 | 7569 |
| Number of reflections | 15514 | ||
| <I/σ(I)> | 18.3 | 40.7 | 2.6 |
| Completeness [%] | 98.9 | 95.9 | 97.8 |
| Redundancy | 6.6 | 5.6 | 6.8 |
| CC(1/2) | 0.998 | 0.998 | 0.907 |
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 |
