5QQJ
PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-587-558
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 | 62.568, 62.568, 342.039 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 54.240 - 1.900 |
| R-factor | 0.2146 |
| Rwork | 0.212 |
| R-free | 0.26870 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5o33 |
| RMSD bond length | 0.008 |
| 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] | 54.170 | 54.170 | 1.950 |
| High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
| Rmerge | 0.197 | 0.056 | 3.032 |
| Rmeas | 0.203 | 0.058 | 3.117 |
| Rpim | 0.047 | 0.014 | 0.716 |
| Total number of observations | 599045 | 7654 | 43556 |
| Number of reflections | 32844 | ||
| <I/σ(I)> | 9.4 | 31.9 | 1.2 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 18.2 | 15 | 18.6 |
| CC(1/2) | 0.998 | 0.999 | 0.697 |
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 |
