3DUS
Crystal structure of SAG506-01, orthorhombic, twinned, crystal 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-002 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 72.470, 72.560, 85.910 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.810 - 1.950 |
| R-factor | 0.255 |
| Rwork | 0.253 |
| R-free | 0.28200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.560 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.810 | 19.810 | 2.020 |
| High resolution limit [Å] | 1.950 | 4.190 | 1.950 |
| Rmerge | 0.065 | 0.033 | 0.380 |
| Total number of observations | 16468 | 15403 | |
| Number of reflections | 33108 | ||
| <I/σ(I)> | 11.7 | 33.4 | 3.6 |
| Completeness [%] | 98.4 | 98.1 | 95.6 |
| Redundancy | 4.9 | 4.57 | 4.85 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 298 | PEG 4000, MgCl2, pH 8.5, vapor diffusion, temperature 298K |
