Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | Agilent SuperNova |
| Temperature [K] | 120 |
| Detector technology | CCD |
| Collection date | 2014-10-14 |
| Detector | AGILENT ATLAS CCD |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 54.738, 79.771, 66.089 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 14.490 - 2.150 |
| R-factor | 0.2376 |
| Rwork | 0.230 |
| R-free | 0.29150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bsy |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.547 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 14.490 | 14.490 | 2.220 |
| High resolution limit [Å] | 2.150 | 8.860 | 2.150 |
| Rmerge | 0.031 | 0.021 | 0.253 |
| Rmeas | 0.039 | 0.027 | 0.349 |
| Rpim | 0.024 | 0.017 | 0.238 |
| Total number of observations | 16628 | 165 | 1061 |
| Number of reflections | 7984 | 86 | 690 |
| <I/σ(I)> | 16.6 | 74.4 | 2 |
| Completeness [%] | 98.6 | 66.6 | 98.2 |
| Redundancy | 2.1 | 1.9 | 1.5 |
| CC(1/2) | 0.999 | 0.998 | 0.895 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 3.00 M (NH4)2SO4 IN 0.1 M TRIS-HCL PH 8.0 |
