6WE3
Human PARP14 (ARTD8), catalytic fragment in complex with compound 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-06-23 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9774 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.353, 144.656, 82.541 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.650 - 1.950 |
| R-factor | 0.2387 |
| Rwork | 0.237 |
| R-free | 0.27290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3smj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.626 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 4.200 | 2.020 |
| High resolution limit [Å] | 1.950 | 3.330 | 1.950 |
| Rmerge | 0.099 | 0.069 | 0.727 |
| Rmeas | 0.108 | 0.075 | 0.805 |
| Rpim | 0.042 | 0.029 | 0.339 |
| Total number of observations | 227985 | ||
| Number of reflections | 35819 | 3673 | 3288 |
| <I/σ(I)> | 5 | ||
| Completeness [%] | 98.7 | 100 | 91.4 |
| Redundancy | 6.4 | 6.8 | 5.3 |
| CC(1/2) | 0.996 | 0.926 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | 1.6 M Ammonium sulfate, 0.1 M MES pH 6.5, 10% v/v Jeffamine M-600 |
