Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 274 |
| Detector technology | CCD |
| Collection date | 2012-08-13 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.033 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 102.994, 176.102, 208.846 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.543 - 3.500 |
| R-factor | 0.2382 |
| Rwork | 0.236 |
| R-free | 0.28560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pyo 3mvd |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.559 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.9_1690)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.560 |
| High resolution limit [Å] | 3.500 | 3.500 |
| Rmerge | 0.118 | 0.695 |
| Number of reflections | 48623 | |
| <I/σ(I)> | 11 | 1.5 |
| Completeness [%] | 96.1 | 78.7 |
| Redundancy | 4 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 294 | 10% MPD, 40MM SODIUM CACODYLATE, 24MM SPERMINE TETRA-HCL, 80MM SODIUM CHLORIDE, 20MM MAGNESIUM CHLORIDE; RESERVIOR 35% MPD. PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 294K |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 294 | 10% MPD, 40MM SODIUM CACODYLATE, 24MM SPERMINE TETRA-HCL, 80MM SODIUM CHLORIDE, 20MM MAGNESIUM CHLORIDE; RESERVIOR 35% MPD. PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 294K |
