5QQK
PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-359-835
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 | 62.584, 62.584, 341.958 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 56.990 - 2.240 |
| R-factor | 0.2031 |
| Rwork | 0.200 |
| R-free | 0.26560 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5o33 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.618 |
| 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] | 54.200 | 54.200 | 2.360 |
| High resolution limit [Å] | 2.240 | 7.070 | 2.240 |
| Rmerge | 0.456 | 0.066 | 4.818 |
| Rmeas | 0.469 | 0.069 | 4.961 |
| Rpim | 0.111 | 0.017 | 1.170 |
| Total number of observations | 364511 | 12358 | 52690 |
| Number of reflections | 20517 | ||
| <I/σ(I)> | 9.2 | 31.6 | 1.4 |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 17.8 | 14.9 | 18.4 |
| CC(1/2) | 0.995 | 0.999 | 0.517 |
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 |
