5QQN
PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-010-382-606
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 | 2018-08-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91587 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 62.492, 62.492, 341.798 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 54.180 - 2.260 |
R-factor | 0.2086 |
Rwork | 0.205 |
R-free | 0.27860 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5o33 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.537 |
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] | 170.900 | 170.900 | 2.380 |
High resolution limit [Å] | 2.260 | 7.130 | 2.260 |
Rmerge | 0.439 | 0.063 | 3.630 |
Rmeas | 0.452 | 0.065 | 3.725 |
Rpim | 0.106 | 0.017 | 0.830 |
Total number of observations | 350235 | 11437 | 54201 |
Number of reflections | 19972 | ||
<I/σ(I)> | 11.8 | 34.1 | 2.3 |
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 17.5 | 14.2 | 19.4 |
CC(1/2) | 0.997 | 0.999 | 0.830 |
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 |