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 | 2014-05-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.230, 59.400, 92.780 |
Unit cell angles | 90.00, 115.03, 90.00 |
Refinement procedure
Resolution | 51.290 - 2.440 |
R-factor | 0.2401 |
Rwork | 0.238 |
R-free | 0.28500 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.373 |
Data reduction software | xia2 |
Data scaling software | Aimless (0.2.17) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 51.290 | 51.290 | 2.500 |
High resolution limit [Å] | 2.440 | 10.910 | 2.440 |
Rmerge | 0.051 | 0.019 | 0.841 |
Rmeas | 0.057 | ||
Rpim | 0.026 | ||
Total number of observations | 91744 | ||
Number of reflections | 20405 | ||
<I/σ(I)> | 17.3 | ||
Completeness [%] | 98.3 | 95.9 | 99 |
Redundancy | 4.5 | 4.3 | 4.8 |
CC(1/2) | 0.999 | 0.999 | 0.774 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.2 | 277 | 6-11% iso-propanol, 0.1 M Mes pH 6.5, 0.1 M sodium acetate pH 4.5 and 0.2 M calcium acetate |