3DUU
Crystal structure of SAG506-01, orthorhombic, twinned, crystal 2
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 | 71.600, 71.760, 86.210 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.889 - 1.950 |
| R-factor | 0.195 |
| Rwork | 0.194 |
| R-free | 0.21700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.040 |
| 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] | 19.890 | 19.890 | 2.020 |
| High resolution limit [Å] | 1.950 | 4.190 | 1.950 |
| Rmerge | 0.067 | 0.039 | 0.355 |
| Total number of observations | 15763 | 14606 | |
| Number of reflections | 32545 | ||
| <I/σ(I)> | 11.4 | 28.5 | 3.6 |
| Completeness [%] | 98.6 | 94.5 | 99.9 |
| Redundancy | 4.65 | 4.74 | 4.48 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 298 | PEG 4000, MgCl2, pH 8.5, vapor diffusion, temperature 298K |
