8G44
Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with 3-(3-(2-(benzylamino)-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-09-27 |
| Detector | RIGAKU SATURN A200 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.950, 44.430, 56.130 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.080 - 1.550 |
| R-factor | 0.16565 |
| Rwork | 0.164 |
| R-free | 0.19314 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.963 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Refinement software | REFMAC (5.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.080 | 1.580 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.048 | 0.265 |
| Rmeas | 0.052 | 0.289 |
| Rpim | 0.020 | 0.115 |
| Total number of observations | 100957 | 4324 |
| Number of reflections | 15042 | 696 |
| <I/σ(I)> | 28.2 | 7.9 |
| Completeness [%] | 97.9 | |
| Redundancy | 6.7 | 6.2 |
| CC(1/2) | 0.999 | 0.964 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 2 M sodium formate, 0.2 M sodium acetate pH4.6, 5 % ethylene glycol |
