1QXE
Structural Basis for the Potent Antisickling Effect of a Novel Class of 5-Membered Heterocyclic Aldehydic Compounds
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2002-04-04 |
Detector | RIGAKU RAXIS II |
Wavelength(s) | 1.5418 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 91.857, 91.857, 143.530 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 69.570 * - 1.850 |
R-factor | 0.184 |
Rwork | 0.184 |
R-free | 0.22300 |
Structure solution method | isomorphous refinement |
Starting model (for MR) | 1qxd |
RMSD bond length | 0.013 |
RMSD bond angle | 1.890 * |
Data reduction software | bioteX |
Data scaling software | bioteX |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 69.570 * | 1.900 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.069 | 0.318 |
Total number of observations | 286747 * | |
Number of reflections | 56802 | 2940 * |
<I/σ(I)> | 12.5 | 1.8 |
Completeness [%] | 93.1 | 64.2 |
Redundancy | 5 | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | other * | 6.4 * | 298 | ammonium phosphate and sulfate, pH 6.5, LIQUID DIFFUSION, temperature 298K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | 1 | protein | 30-50 (mg/ml) | |
2 | 1 | 1 | sodium potassium phosphate | 3.2-3.4 (M) | pH6.4 |