2OOH

Crystal Structure of MIF bound to a Novel Inhibitor, OXIM-11

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2006-01-17
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	95.595, 95.595, 103.092
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	110.000 - 1.850
R-factor	0.192
Rwork	0.191
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ljt
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]	110.000	110.000	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.061	0.037	0.350
Number of reflections	46128
<I/σ(I)>	20.1
Completeness [%]	98.2	98	96
Redundancy	4.6	5.6	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	296	50% saturated ammonium sulfate, 4% 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 296K