3L5U

Crystal structure of macrophage migration inhibitory factor (MIF) with benzothiazole inhibitor at 1.90A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-05-05
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	67.644, 67.800, 88.492
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.900 - 1.900
R-factor	0.195
Rwork	0.194
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gcz
RMSD bond length	0.004
RMSD bond angle	1.000
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	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.068	0.061	0.111
Number of reflections	32692
<I/σ(I)>	25.6
Completeness [%]	99.7	99	99.9
Redundancy	8.4	8.2	6.7

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