5QQH
PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-020-096-465
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 | 62.659, 62.659, 342.820 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 57.140 - 2.090 |
| R-factor | 0.2026 |
| Rwork | 0.200 |
| R-free | 0.26310 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5o33 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.763 |
| 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] | 114.270 | 114.270 | 2.140 |
| High resolution limit [Å] | 2.090 | 9.350 | 2.090 |
| Rmerge | 0.373 | 0.078 | 4.132 |
| Rmeas | 0.378 | 0.079 | 4.209 |
| Rpim | 0.063 | 0.014 | 0.778 |
| Total number of observations | 900621 | 11663 | 48281 |
| Number of reflections | 25043 | ||
| <I/σ(I)> | 9.5 | 23.9 | 1.7 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 36 | 28.9 | 27.7 |
| CC(1/2) | 0.998 | 0.999 | 0.619 |
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 |
