1GSZ
Crystal Structure of a Squalene Cyclase in Complex with the Potential Anticholesteremic Drug Ro48-8071
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200B |
| Temperature [K] | 298 |
| Detector technology | AREA DETECTOR |
| Detector | SIEMENS MULTIWIRE |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 140.897, 140.897, 244.049 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.000 - 2.800 |
| R-factor | 0.203 |
| Rwork | 0.203 |
| R-free | 0.25900 |
| Structure solution method | OTHER |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.460 * |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | CNS |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.950 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.100 | 0.206 |
| Total number of observations | 156593 * | |
| Number of reflections | 54249 | |
| <I/σ(I)> | 5 | 3.4 |
| Completeness [%] | 79.0 * | 48 * |
| Redundancy | 2.9 | 1.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | HANGING DROP WITH 5...8 MG/ML PROTEIN, 0.3 % (W/V) N-OCTYL-TETRAOXYETHYLENE, 50 MM SODIUM CITRATE (PH 4.8), 50 MM SODIUM CHLORIDE, 6...16 % (V/V) PEG-600 AND 1.5 MOLAR EXCESS (IN RESPECT TO PROTEIN) RO48-8071 IN THE STARTING DROPLET. RESERVOIR CONTAINED 100 MM SODIUM CITRATE (PH 4.8), 100 MM SODIUM CHLORIDE, 6...16 % (V/V) PEG-600. |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | SHC | 5-8 (mg/ml) | |
| 2 | 1 | reservoir | C8E4 | 0.3 (%(w/v)) | |
| 3 | 1 | reservoir | 50 (mM) | ||
| 4 | 1 | reservoir | sodium citrate | 50 (mM) | pH4.8 |
| 5 | 1 | reservoir | PEG600 | 3-8 (%(v/v)sat) |
