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 |