5QQI
PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-178-994
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 | 2018-08-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 62.505, 62.505, 341.296 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 56.880 - 2.080 |
| R-factor | 0.2216 |
| Rwork | 0.219 |
| R-free | 0.27670 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5o33 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.738 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 113.620 | 113.620 | 2.130 |
| High resolution limit [Å] | 2.080 | 9.300 | 2.080 |
| Rmerge | 0.802 | 0.077 | 2.454 |
| Rmeas | 0.813 | 0.078 | 2.522 |
| Rpim | 0.134 | 0.014 | 0.579 |
| Total number of observations | 824660 | 11554 | 33096 |
| Number of reflections | 25188 | ||
| <I/σ(I)> | 10.2 | 27.9 | 1.4 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 32.7 | 28.7 | 18.7 |
| CC(1/2) | 0.998 | 0.999 | 0.745 |
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 |
