5J7Q

Macrophage Migration Inhibitory Factor bound to Inhibitor K664 Derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-15
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	67.699, 67.732, 88.152
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.710 - 2.050
R-factor	0.1991
Rwork	0.195
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u18
RMSD bond length	0.012
RMSD bond angle	1.470
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.710	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.088	0.036	0.857
Rmeas	0.095	0.039	0.983
Rpim	0.037	0.015	0.478
Total number of observations	187842
Number of reflections	29961
<I/σ(I)>	6.4
Completeness [%]	98.6	99.4	93.4
Redundancy	6.3	6.5	4
CC(1/2)		0.999	0.618

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	2.4 M Ammonium Sulfate, 3% isopropanol and 0.1 M Tris pH 7.0