3SMB
Phenethylisothiocyanate Covalently Bound to Macrophage Migration Inhibitory Factor (MIF)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 93 |
Detector technology | IMAGE PLATE |
Collection date | 2009-11-10 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.492, 67.670, 87.771 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 100.000 - 1.600 |
Rwork | 0.181 |
R-free | 0.19700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3djh |
RMSD bond length | 0.007 |
RMSD bond angle | 1.300 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 100.000 | 100.000 | 1.630 |
High resolution limit [Å] | 1.600 | 4.340 | 1.600 |
Rmerge | 0.080 | 0.052 | 0.277 |
Number of reflections | 52662 | ||
<I/σ(I)> | 19.7 | 4.13 | |
Completeness [%] | 97.9 | 86.2 | 98.8 |
Redundancy | 4.4 | 3.9 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 2 M ammonium sulfate, 3% isopropanol, 0.1 M tris(hydroxymethyl)aminomethane; mixed with protein:inhibitor complex in a 1:1 ratio, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |