Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-01-24 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 |
Unit cell lengths | 277.471, 396.638, 399.868 |
Unit cell angles | 69.66, 83.65, 83.49 |
Refinement procedure
Resolution | 61.150 - 3.500 |
R-factor | 0.2612 |
Rwork | 0.261 |
R-free | 0.26060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ms2 |
Data scaling software | SCALA (3.3.22) |
Phasing software | FFT |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 61.150 | 61.150 | 3.690 |
High resolution limit [Å] | 3.500 | 11.070 | 3.500 |
Rmerge | 0.038 | 1.481 | |
Rmeas | 0.434 | 0.054 | 2.095 |
Rpim | 0.307 | 0.038 | 1.481 |
Total number of observations | 3182922 | ||
Number of reflections | 1749831 | 54285 | 262319 |
<I/σ(I)> | 2.6 | 4.4 | 0.5 |
Completeness [%] | 87.6 | 86 | 89.9 |
Redundancy | 1.8 | 1.8 | 1.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 10 % v/v ethanol, 0.1 M Tris-HCl pH 8.5 |