5QI2
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000110a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-03-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 34.280, 41.693, 111.366 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.750 - 1.080 |
| R-factor | 0.1448 |
| Rwork | 0.143 |
| R-free | 0.17040 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4abl |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.435 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 111.370 | 111.370 | 1.130 |
| High resolution limit [Å] | 1.080 | 3.400 | 1.080 |
| Rmerge | 0.038 | 0.035 | 0.148 |
| Rmeas | 0.042 | 0.039 | 0.209 |
| Rpim | 0.017 | 0.016 | 0.147 |
| Total number of observations | 296671 | 14029 | 6020 |
| Number of reflections | 62559 | ||
| <I/σ(I)> | 22.4 | 51.2 | 2.5 |
| Completeness [%] | 89.3 | 98.8 | 48.6 |
| Redundancy | 4.7 | 5.8 | 1.3 |
| CC(1/2) | 0.998 | 0.996 | 0.961 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 277 | 80 mM KBr, 30 % PEG2kMME |
