5KPQ
Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-09-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.987 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.628, 92.465, 163.847 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 81.920 - 2.550 |
R-factor | 0.23537 |
Rwork | 0.233 |
R-free | 0.28195 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4l6s |
RMSD bond length | 0.007 |
RMSD bond angle | 1.164 |
Data reduction software | iMOSFLM |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 92.350 |
High resolution limit [Å] | 2.550 |
Number of reflections | 24926 |
<I/σ(I)> | 23.5 |
Completeness [%] | 99.9 |
Redundancy | 11.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 2.5M AMMONIUM SULFATE, 100mM TRIS |