5QT2
PanDDA analysis group deposition -- Partial occupancy interpretation of PanDDA event map: SETDB1 in complex with FMOPL000074a
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 |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.680, 63.850, 70.600 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.360 - 1.590 |
| R-factor | 0.1952 |
| Rwork | 0.194 |
| R-free | 0.21720 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3dlm |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.608 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.15) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.360 | 47.360 | 1.630 |
| High resolution limit [Å] | 1.590 | 7.110 | 1.590 |
| Rmerge | 0.081 | 0.033 | 1.631 |
| Rmeas | 0.089 | 0.037 | 1.768 |
| Rpim | 0.034 | 0.015 | 0.676 |
| Total number of observations | 226203 | 2797 | 16972 |
| Number of reflections | 34541 | ||
| <I/σ(I)> | 13 | 44.1 | 1.2 |
| Completeness [%] | 99.9 | 99.9 | 100 |
| Redundancy | 6.5 | 6.1 | 6.7 |
| CC(1/2) | 0.999 | 0.999 | 0.502 |
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 |
