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