8SON
Crystal structure of macrophage migration inhibitory factor in complex with N-[3-(Trifluoromethyl)phenyl]-3-(2-chloroanilino)-2-cyano-3-thioxopropanamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-05-13 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.534, 68.827, 89.329 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.660 - 1.630 |
R-factor | 0.17118 |
Rwork | 0.170 |
R-free | 0.19889 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.022 |
RMSD bond angle | 1.943 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.660 |
High resolution limit [Å] | 1.630 | 4.420 | 1.630 |
Rmerge | 0.034 | 0.019 | 0.284 |
Total number of observations | 192994 | ||
Number of reflections | 53400 | 2833 | 2600 |
<I/σ(I)> | 26.4 | ||
Completeness [%] | 99.8 | 97.8 | 99.1 |
Redundancy | 3.6 | 3.6 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 20 mM Tris.HCl, pH 7.5, 2 M ammonium sulfate, and 3% 2-propanol |