Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-08-10 |
| Detector | MARRESEARCH |
| Spacegroup name | P 1 2 1 |
| Unit cell lengths | 44.410, 41.420, 53.130 |
| Unit cell angles | 90.00, 92.96, 90.00 |
Refinement procedure
| Resolution | 53.060 - 1.900 |
| R-factor | 0.19988 |
| Rwork | 0.198 |
| R-free | 0.23166 |
| Structure solution method | SAD |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.594 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | SHELXCD |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.060 | 1.950 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.090 | 0.430 |
| Number of reflections | 15212 | |
| <I/σ(I)> | 5.6 | 2.1 |
| Completeness [%] | 99.1 | 97.1 |
| Redundancy | 2.8 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.03 M MGCL2, 0.03 M CACL2, 0.1 M TRIS PH 8.5, 12.5% V/V MPD (RACEMIC), 12.5% PEG 1000, 12.5% PEG 3350 |
