Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-06-28 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 |
| Unit cell lengths | 42.260, 43.750, 50.710 |
| Unit cell angles | 66.88, 79.88, 70.82 |
Refinement procedure
| Resolution | 19.650 - 1.500 |
| R-factor | 0.1542 |
| Rwork | 0.153 |
| R-free | 0.18090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.442 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.650 | 20.000 | 1.800 |
| High resolution limit [Å] | 1.500 | 19.650 | 1.500 |
| Rmerge | 0.020 | 0.062 | |
| Rmeas | 0.025 | 0.069 | |
| Total number of observations | 214315 | ||
| Number of reflections | 46098 | 18630 | |
| <I/σ(I)> | 45.45 | 24.21 | |
| Completeness [%] | 91.2 | 87.5 | |
| Redundancy | 4.649 | 4.715 | |
| CC(1/2) | 1.000 | 0.997 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | PEG3350, NH4Cl |
