Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-03-25 |
Detector | RIGAKU SATURN A200 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 72.017, 52.327, 32.033 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.330 - 2.282 |
Rwork | 0.139 |
R-free | 0.23390 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | in house structure |
RMSD bond length | 0.008 |
RMSD bond angle | 1.475 |
Data reduction software | XDS |
Data scaling software | Aimless |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.330 | 42.330 |
High resolution limit [Å] | 2.280 | 2.280 |
Rmerge | 0.270 | 0.065 |
Number of reflections | 5759 | 1993 |
<I/σ(I)> | 26.4 | 13.8 |
Completeness [%] | 98.4 | 99.6 |
Redundancy | 2.7 | 2.7 |
CC(1/2) | 0.981 | 0.943 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 293 | 30% PEG 300, 0.1M MES buffer pH6.5 |