5QI9
PanDDA analysis group deposition -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000711a
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 | 34.332, 41.598, 111.147 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.640 - 1.050 |
| R-factor | 0.1998 |
| Rwork | 0.199 |
| R-free | 0.21870 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4abl |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.170 |
| 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] | 29.210 | 29.210 | 1.080 |
| High resolution limit [Å] | 1.050 | 4.700 | 1.050 |
| Rmerge | 0.052 | 0.058 | 0.136 |
| Rmeas | 0.057 | 0.064 | 0.193 |
| Rpim | 0.023 | 0.027 | 0.136 |
| Total number of observations | 296761 | 5383 | 819 |
| Number of reflections | 61389 | ||
| <I/σ(I)> | 21 | 36.4 | 2.6 |
| Completeness [%] | 81.7 | 99.1 | 13.4 |
| Redundancy | 4.8 | 5.5 | 1.1 |
| CC(1/2) | 0.997 | 0.994 | 0.940 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 277 | 80 mM KBr, 30 % PEG2kMME |
