6IJL
Crystal structure of SmyD3 in complex with covalent inhibitor 5
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-04-03 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.212, 66.232, 107.397 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.712 - 2.351 |
R-factor | 0.2845 |
Rwork | 0.281 |
R-free | 0.31600 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.288 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.390 |
High resolution limit [Å] | 2.350 | 6.370 | 2.350 |
Rmerge | 0.136 | 0.049 | 0.273 |
Rmeas | 0.147 | 0.053 | 0.299 |
Rpim | 0.055 | 0.020 | 0.120 |
Total number of observations | 128300 | ||
Number of reflections | 18706 | 1052 | 813 |
<I/σ(I)> | 8.1 | ||
Completeness [%] | 99.3 | 99.8 | 89 |
Redundancy | 6.9 | 6.4 | 5.8 |
CC(1/2) | 0.998 | 0.962 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2M Magnesium acetate, 17% PEG 3350 |