3QSM
Crystal structure for the MSOX.chloride binary complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-09-29 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 70.900, 69.283, 72.909 |
| Unit cell angles | 90.00, 92.27, 90.00 |
Refinement procedure
| Resolution | 32.240 - 1.900 |
| R-factor | 0.184 |
| Rwork | 0.184 |
| R-free | 0.21200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1L9F |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.400 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP (from ccp4) |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.140 | 1.930 |
| High resolution limit [Å] | 1.900 | 2.090 | 1.900 |
| Rmerge | 0.069 | 0.165 | 0.243 |
| Number of reflections | 54598 | ||
| <I/σ(I)> | 15.8 | 6.8 | 2.8 |
| Completeness [%] | 97.9 | 99.8 | 78.7 |
| Redundancy | 3.4 | 3.4 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295 | 1.9 M Na/K phosphate. Then the crystal was soaked with 2.5 M NaCl, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
