5QQE
PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-531-494
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 | 2018-08-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 62.807, 62.807, 342.646 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 57.110 - 1.950 |
| R-factor | 0.2215 |
| Rwork | 0.218 |
| R-free | 0.28410 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5o33 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.524 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 85.660 | 85.660 | 2.060 |
| High resolution limit [Å] | 1.950 | 6.180 | 1.950 |
| Rmerge | 0.275 | 0.055 | 7.137 |
| Rmeas | 0.283 | 0.057 | 7.338 |
| Rpim | 0.066 | 0.014 | 1.692 |
| Total number of observations | 554434 | 17930 | 79642 |
| Number of reflections | 30148 | ||
| <I/σ(I)> | 8.8 | 33.2 | 0.6 |
| Completeness [%] | 98.4 | 99.9 | 99.8 |
| Redundancy | 18.4 | 14.9 | 18.5 |
| CC(1/2) | 0.998 | 0.998 | 0.433 |
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 |
