7MOS
Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 4)
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 | 2015-11-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 92.447, 98.947, 139.708 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 80.750 - 1.704 |
| R-factor | 0.184 |
| Rwork | 0.183 |
| R-free | 0.20840 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.8 (10-DEC-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 139.700 | 1.710 |
| High resolution limit [Å] | 1.704 | 1.704 |
| Number of reflections | 139918 | 1352 |
| <I/σ(I)> | 14.6 | |
| Completeness [%] | 99.9 | |
| Redundancy | 6.6 | |
| CC(1/2) | 0.999 | 0.765 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 25% PEG 3350, 0.2 M ammonium sulfate, 0.1 M Hepes pH 7.5 |
