6WE4
Human PARP14 (ARTD8), catalytic fragment in complex with compound 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-02-19 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0782 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 40.107, 67.109, 144.832 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.420 - 1.600 |
R-factor | 0.2301 |
Rwork | 0.228 |
R-free | 0.27500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3smj |
RMSD bond length | 0.010 |
RMSD bond angle | 1.416 |
Data reduction software | xia2 |
Data scaling software | Aimless (0.5.31) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.420 | 1.640 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.070 | 1.026 |
Rmeas | 0.073 | |
Rpim | 0.020 | 0.287 |
Number of reflections | 52466 | 3801 |
<I/σ(I)> | 14.2 | |
Completeness [%] | 99.8 | 99.9 |
Redundancy | 13.1 | 13.3 |
CC(1/2) | 0.999 | 0.971 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | 0.2 M Lithium nitrate, 14% w/v PEG 3350 |