7JS8
STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ETHYL KETONE INHIBITOR CONTAINING A SPIRO-BICYCLIC GROUP (COMPOUND 22)
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 | 92.430, 99.160, 139.650 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.600 - 1.634 |
| R-factor | 0.1677 |
| Rwork | 0.167 |
| R-free | 0.18960 |
| 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 (2.11.7 (19-MAR-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 139.000 | 1.639 |
| High resolution limit [Å] | 1.634 | 1.634 |
| Number of reflections | 158991 | 1553 |
| <I/σ(I)> | 16.9 | |
| Completeness [%] | 99.9 | |
| Redundancy | 6.6 | |
| CC(1/2) | 0.999 | 0.758 |
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 |
