7CMW
Complex structure of PARP1 catalytic domain with pamiparib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2013-10-11 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.798, 92.427, 164.495 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.160 - 2.700 |
| R-factor | 0.2093 |
| Rwork | 0.204 |
| R-free | 0.25830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4hhy |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.147 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.205 | 0.522 |
| Number of reflections | 20133 | 2029 |
| <I/σ(I)> | 7.4 | 4.8 |
| Completeness [%] | 95.2 | 97.5 |
| Redundancy | 5.7 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 2.2 M DL-malic acid pH 7.0, 0.1 M BIS-TRIS propane pH 7.0 |
