4LY1
Structure of Human HDAC2 in complex with inhibitor 4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benzamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-08-05 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 92.034, 97.490, 138.922 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.570 - 1.570 |
| R-factor | 0.17 |
| Rwork | 0.169 |
| R-free | 0.18740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3max |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.000 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.630 |
| High resolution limit [Å] | 1.570 | 1.570 |
| Rmerge | 0.074 | 0.587 |
| Number of reflections | 174095 | |
| <I/σ(I)> | 21 | 3.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 5.6 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9.5 | 293 | 0.1M CHES, pH 9.5, 40% PEG-600, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
