5V7T
crystal structure of PARP14 bound to N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 277 |
Detector technology | CCD |
Collection date | 2014-05-23 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.1271 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 83.301, 83.301, 129.940 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 72.140 - 2.300 |
R-factor | 0.22139 |
Rwork | 0.221 |
R-free | 0.29097 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.889 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.140 | 2.360 |
High resolution limit [Å] | 2.300 | 2.300 |
Number of reflections | 14218 | 752 |
<I/σ(I)> | 24.1 | |
Completeness [%] | 95.5 | 88 |
Redundancy | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 298 | 20% PEG3350, 0.2M Sodium-malonate, pH 7.2-7.8 |