2DM5
Thermodynamic Penalty Arising From Burial of a Ligand Polar Group Within a Hydrophobic Pocket of a Protein Receptor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-01-03 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 53.522, 53.522, 137.192 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.420 - 1.700 |
| R-factor | 0.19 |
| Rwork | 0.190 |
| R-free | 0.20000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qy0 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.680 |
| Data reduction software | CrystalClear ((MSC/RIGAKU)) |
| Data scaling software | SCALA |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.000 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 22732 | |
| <I/σ(I)> | 7.7 | 2.4 |
| Completeness [%] | 99.6 | 98 |
| Redundancy | 5.9 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | 291 | CADMIUM CHLORIDE, MALATE, HCL, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
