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