1LJT

Crystal Structure of Macrophage Migration Inhibitory Factor complexed with (S,R)-3-(4-hydroxyphenyl)-4,5-dihydro-5-isoxazole-acetic acid methyl ester (ISO-1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	133
Detector technology	IMAGE PLATE
Collection date	2000-08-08
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.54
Spacegroup name	P 31 2 1
Unit cell lengths	95.800, 95.800, 104.120
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.000
Rwork	0.237
R-free	0.26200
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.392
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.090
High resolution limit [Å]	2.000	2.000
Rmerge	0.057	0.179
Total number of observations	209735 *
Number of reflections	37936 *
<I/σ(I)>	13.3	6.3
Completeness [%]	98.5	96.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	ammonium sulfate, isopropanol, Tris, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10-15 (mg/ml)
2	1	reservoir	ammonium sulfate	2.0 (M)
3	1	reservoir	isopropyl alcohol	4 (%)
4	1	reservoir	Tris	0.1 (M)	pH8.0