4PY4
Crystal structure of human poly(ADP-ribose) polymerase 14, catalytic domain in complex with an inhibitor XL2
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 | 2013-05-17 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97892 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.580, 66.910, 144.680 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.123 - 2.760 |
R-factor | 0.2035 |
Rwork | 0.202 |
R-free | 0.25700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4f1l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.139 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX |
Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.830 |
High resolution limit [Å] | 2.760 | 2.760 |
Rmerge | 0.120 | |
Number of reflections | 18644 | |
<I/σ(I)> | 7.73 | |
Completeness [%] | 86.7 | 91.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 20% PEG3350, 0.2M Sodium-malonate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |