5QOJ
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOCR000171b
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 | 2016-12-05 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.660, 61.140, 66.640 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.090 - 2.050 |
| R-factor | 0.1907 |
| Rwork | 0.188 |
| R-free | 0.24820 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5mp0 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.777 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.29) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.300 | 39.300 | 2.100 |
| High resolution limit [Å] | 2.050 | 9.170 | 2.050 |
| Rmerge | 0.116 | 0.034 | 0.978 |
| Rmeas | 0.126 | 0.038 | 1.062 |
| Rpim | 0.049 | 0.016 | 0.409 |
| Total number of observations | 83828 | 1002 | 6297 |
| Number of reflections | 13024 | ||
| <I/σ(I)> | 11 | 37.1 | 1.9 |
| Completeness [%] | 99.9 | 99.4 | 100 |
| Redundancy | 6.4 | 5.4 | 6.6 |
| CC(1/2) | 0.998 | 0.999 | 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 |
