5WBN
Crystal structure of fragment 3-(3-Benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-17 |
Detector | RIGAKU SATURN A200 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 40.850, 43.740, 55.760 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.440 - 1.640 |
R-factor | 0.1336 |
Rwork | 0.132 |
R-free | 0.16750 |
RMSD bond length | 0.016 |
RMSD bond angle | 1.697 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 32.620 | 32.620 | 1.730 |
High resolution limit [Å] | 1.640 | 7.560 | 1.690 |
Rmerge | 0.089 | 0.024 | 0.361 |
Rmeas | 0.097 | 0.026 | 0.392 |
Rpim | 0.037 | 0.011 | 0.150 |
Total number of observations | 80148 | ||
Number of reflections | 11842 | ||
<I/σ(I)> | 21.2 | ||
Completeness [%] | 100.0 | 98.9 | 100 |
Redundancy | 6.8 | 5.5 | 6.6 |
CC(1/2) | 0.998 | 1.000 | 0.932 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 291 | 2M Na-formate, 0.2M Na-acetate pH4.6, 5% ethylene glycol |