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) |