8QL6
Ultrafast structural transitions in an azobenzene photoswitch at near-atomic resolution: 25 ps structure
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | FREE ELECTRON LASER |
Source details | SwissFEL ARAMIS BEAMLINE ESA |
Synchrotron site | SwissFEL ARAMIS |
Beamline | ESA |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2020-09-20 |
Detector | PSI JUNGFRAU 16M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.530, 92.580, 83.990 |
Unit cell angles | 90.00, 96.71, 90.00 |
Refinement procedure
Resolution | 9.490 - 1.800 |
R-factor | 0.2133 |
Rwork | 0.212 |
R-free | 0.25570 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.483 |
Data reduction software | CrystFEL (0.9.0) |
Data scaling software | CrystFEL (0.9.0) |
Phasing software | PHENIX (1.20_4459) |
Refinement software | PHENIX (1.20_4459) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 11.090 | 1.760 |
High resolution limit [Å] | 1.700 | 1.700 |
Number of reflections | 122167 | 12154 |
<I/σ(I)> | 6.04 | 0.83 |
Completeness [%] | 100.0 | |
Redundancy | 893.1 | |
CC(1/2) | 0.987 | 0.449 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2M Ammonium sulfate, 0.1M Bis/Tris-methane pH=5.5, 21% PEG 3000 (m/v) |