5KCO
SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-10-11 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.772, 63.761, 70.522 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.300 - 1.470 |
| R-factor | 0.1845 |
| Rwork | 0.183 |
| R-free | 0.21540 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3dlm |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.761 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.26) |
| Refinement software | REFMAC (5.8.0151) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.300 | 47.300 | 1.500 |
| High resolution limit [Å] | 1.470 | 8.050 | 1.470 |
| Rmerge | 0.088 | 0.039 | 1.445 |
| Rmeas | 0.096 | 0.044 | 1.591 |
| Rpim | 0.037 | 0.018 | 0.651 |
| Total number of observations | 284319 | 1943 | 11244 |
| Number of reflections | 43355 | ||
| <I/σ(I)> | 11.8 | 41.8 | 1.1 |
| Completeness [%] | 99.7 | 99.6 | 96.1 |
| Redundancy | 6.6 | 6 | 5.6 |
| CC(1/2) | 0.998 | 0.995 | 0.497 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 25% PEG-3350, 0.2M lithium sulfate, 0.1M bis-tris. Trypsin had been added to the protein stock solution. |
