5QI6
PanDDA analysis group deposition -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000597a
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 | 34.541, 41.544, 111.064 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.590 - 1.100 |
| R-factor | 0.1946 |
| Rwork | 0.194 |
| R-free | 0.21000 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4abl |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.129 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.530 | 55.530 | 1.160 |
| High resolution limit [Å] | 1.100 | 3.470 | 1.100 |
| Rmerge | 0.030 | 0.023 | 0.206 |
| Rmeas | 0.032 | 0.025 | 0.279 |
| Rpim | 0.013 | 0.010 | 0.187 |
| Total number of observations | 295069 | 13863 | 8100 |
| Number of reflections | 58858 | ||
| <I/σ(I)> | 25.5 | 69 | 2.6 |
| Completeness [%] | 88.8 | 99 | 47.7 |
| Redundancy | 5 | 6.1 | 1.8 |
| CC(1/2) | 1.000 | 0.999 | 0.919 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 277 | 80 mM KBr, 30 % PEG2kMME |
