5QU9
PanDDA analysis group deposition of ground-state model of Kalirin/Rac1 screened against a customized urea fragment library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 277 |
| Detector technology | PIXEL |
| Collection date | 2018-08-03 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 63.517, 63.517, 345.928 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 55.008 - 2.000 |
| R-factor | 0.1869 |
| Rwork | 0.184 |
| R-free | 0.23130 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5o33 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.893 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 342.640 | 342.640 | 1.960 |
| High resolution limit [Å] | 1.910 | 8.540 | 1.910 |
| Rmerge | 0.514 | 0.080 | 2.691 |
| Rmeas | 0.521 | 0.082 | 2.768 |
| Rpim | 0.087 | 0.014 | 0.642 |
| Total number of observations | 1106790 | 15248 | 43068 |
| Number of reflections | 32694 | ||
| <I/σ(I)> | 10.4 | 23.3 | 1.3 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 33.9 | 29.7 | 18.4 |
| CC(1/2) | 0.998 | 1.000 | 0.773 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293.15 | 0.1M bis-tris pH 5.5 24% PEG 3350 |
