5XSU
novel orally efficacious inhibitors complexed with PARP1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9791 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 103.670, 107.270, 142.540 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.714 - 2.400 |
R-factor | 0.2227 |
Rwork | 0.221 |
R-free | 0.27410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4hhy |
RMSD bond length | 0.008 |
RMSD bond angle | 1.017 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.714 | 48.714 | 2.460 |
High resolution limit [Å] | 2.400 | 10.730 | 2.400 |
Rmerge | 0.072 | 0.034 | 0.530 |
Rmeas | 0.084 | 0.040 | 0.617 |
Total number of observations | 463165 | ||
Number of reflections | 120032 | 1323 | 8885 |
<I/σ(I)> | 13.6 | 35.19 | 2.83 |
Completeness [%] | 100.0 | 98.4 | 100 |
Redundancy | 3.859 | 3.766 | 3.862 |
CC(1/2) | 0.998 | 0.998 | 0.775 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 0.1M Tris pH 7.5, 1% PEG400, 2.1M (NH4)2SO4 |