9DPZ
Potent inhibition of the protein arginine deiminases (PAD1-4) by targeting a Ca2+ dependent allosteric binding site
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-09-02 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 147.339, 60.421, 113.160 |
| Unit cell angles | 90.00, 123.36, 90.00 |
Refinement procedure
| Resolution | 47.260 - 2.410 |
| R-factor | 0.1921 |
| Rwork | 0.190 |
| R-free | 0.23410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.083 |
| Data reduction software | XDS |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_5395) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 94.520 | 2.680 |
| High resolution limit [Å] | 2.406 | 2.410 |
| Rmerge | 0.098 | 1.040 |
| Rmeas | 0.107 | 1.130 |
| Rpim | 0.042 | 0.446 |
| Number of reflections | 18771 | 939 |
| <I/σ(I)> | 11.8 | 1.7 |
| Completeness [%] | 69.7 | 69.7 |
| Redundancy | 6.5 | 6.3 |
| CC(1/2) | 0.995 | 0.636 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.2 M sodium malonate, pH=7, 6% PEG 3350 |
