5HVS

Crystal Structure of Macrophage Migration Inhibitory Factor (MIF) with a Biaryltriazole Inhibitor (3i-305)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-26
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	68.531, 69.744, 133.793
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.750
R-factor	0.1737
Rwork	0.170
R-free	0.20560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u18
RMSD bond length	0.008
RMSD bond angle	1.497
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.054	0.029	0.175
Rmeas	0.061
Rpim	0.029
Total number of observations	114815
Number of reflections	32486
<I/σ(I)>	21.8
Completeness [%]	99.2	98.1	96.7
Redundancy	3.5	5	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293.15	2.0M ammonium sulfate, 0.1M Tris-HCl pH 8, 3% isopropanol