5QQG
PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-541-216
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 | 62.785, 62.785, 344.573 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 57.430 - 2.230 |
| R-factor | 0.2007 |
| Rwork | 0.197 |
| R-free | 0.27420 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5o33 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.572 |
| 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] | 54.370 | 54.370 | 2.350 |
| High resolution limit [Å] | 2.230 | 7.060 | 2.230 |
| Rmerge | 0.210 | 0.035 | 3.115 |
| Rmeas | 0.217 | 0.036 | 3.237 |
| Rpim | 0.054 | 0.009 | 0.863 |
| Total number of observations | 327749 | 12372 | 40037 |
| Number of reflections | 20947 | ||
| <I/σ(I)> | 11.2 | 48.2 | 0.8 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 15.6 | 14.7 | 13.7 |
| CC(1/2) | 0.999 | 1.000 | 0.333 |
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 |
