3L5P

Crystal structure of macrophage migration inhibitory factor (MIF) with imidazopyridazinol inhibitor at 1.80A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-05-17
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	67.675, 67.854, 89.009
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.700 - 1.800
R-factor	0.199
Rwork	0.198
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gcz
RMSD bond length	0.004
RMSD bond angle	0.800
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.066	0.051	0.278
Number of reflections	38035
<I/σ(I)>	20.8
Completeness [%]	98.2	99.7	86.1
Redundancy	4.4	4.6	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.6 M AMMONIUM SULFATE, 0.1 M HEPES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K