5KCH
SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy into weak electron density
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 | 55.967, 63.607, 70.457 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.820 - 1.700 |
| R-factor | 0.2171 |
| Rwork | 0.215 |
| R-free | 0.25750 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5kco |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.079 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.5.26) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.820 | 43.820 | 1.730 |
| High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
| Rmerge | 0.128 | 0.050 | 1.151 |
| Rmeas | 0.140 | 0.056 | 1.255 |
| Rpim | 0.055 | 0.023 | 0.494 |
| Total number of observations | 176868 | 1379 | 9375 |
| Number of reflections | 28318 | ||
| <I/σ(I)> | 10.5 | 33.5 | 1.4 |
| Completeness [%] | 99.9 | 99.6 | 100 |
| Redundancy | 6.2 | 5.8 | 6.3 |
| CC(1/2) | 0.997 | 0.996 | 0.671 |
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. |
