8OUR
CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-09-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 57.143, 39.241, 59.745 |
| Unit cell angles | 90.00, 104.40, 90.00 |
Refinement procedure
| Resolution | 35.000 - 1.950 |
| R-factor | 0.19882 |
| Rwork | 0.196 |
| R-free | 0.25461 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.885 |
| Data scaling software | Aimless (0.2.8) |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.480 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.170 | 0.902 |
| Rmeas | 0.203 | 1.073 |
| Rpim | 0.110 | 0.576 |
| Total number of observations | 63057 | 4399 |
| Number of reflections | 18960 | 1318 |
| <I/σ(I)> | 4.5 | 1.8 |
| Completeness [%] | 99.8 | |
| Redundancy | 3.3 | 3.3 |
| CC(1/2) | 0.978 | 0.596 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.7 | 291 | 20% PEG 3350, 0.2 M magnesium acetate, and 0.1 M HEPES/NaOH pH 7.5-7.9 |
