Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-10-02 |
Detector | RIGAKU SATURN A200 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 52.428, 71.855, 31.991 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.953 - 1.600 |
Rwork | 0.154 |
R-free | 0.18520 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | in house structure |
RMSD bond length | 0.005 |
RMSD bond angle | 1.207 |
Data reduction software | XDS |
Data scaling software | SCALA |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 71.860 | 1.680 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.017 | 0.058 |
Number of reflections | 1588 | 1950 |
<I/σ(I)> | 42 | 12.3 |
Completeness [%] | 95.8 | 83.2 |
Redundancy | 3.3 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 293 | 30% PEG 300, 0.1M MES buffer pH6.5 |