5QP0
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z454376544
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 | 48.540, 60.510, 65.740 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.560 - 2.000 |
| R-factor | 0.2034 |
| Rwork | 0.201 |
| R-free | 0.25090 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5mp0 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.743 |
| 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] | 37.860 | 37.860 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.082 | 0.020 | 1.423 |
| Rmeas | 0.089 | 0.022 | 1.544 |
| Rpim | 0.035 | 0.010 | 0.595 |
| Total number of observations | 86613 | 1005 | 6417 |
| Number of reflections | 13553 | ||
| <I/σ(I)> | 15.5 | 57.2 | 1.6 |
| Completeness [%] | 99.5 | 97.3 | 99.4 |
| Redundancy | 6.4 | 5.3 | 6.6 |
| CC(1/2) | 0.999 | 1.000 | 0.639 |
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 |
