3U18
Chicago Sky Blue 6B, A Novel Inhibitor for Macrophage Migration Inhibitory Factor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-03-03 |
Detector | OXFORD ONYX CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.857, 67.907, 86.572 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.340 - 1.900 |
R-factor | 0.14274 |
Rwork | 0.141 |
R-free | 0.17701 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1mif |
RMSD bond length | 0.024 |
RMSD bond angle | 2.337 |
Data reduction software | CrysalisPro |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.340 | 1.990 |
High resolution limit [Å] | 1.890 | 1.890 |
Rmerge | 0.208 | |
Number of reflections | 32640 | |
<I/σ(I)> | 13.9 | 4.4 |
Completeness [%] | 99.7 | 98.1 |
Redundancy | 4.8 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8 | 310 | 100 mM p425 dissolved in 2.0 M ammonium sulfate, 4% 2-propanol, 0.1 M Tris, VAPOR DIFFUSION, temperature 310K, pH 8 |