5J7P

Macrophage Migration Inhibitory Factor bound to Covalent Inhibitor RDR03785

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-04
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	95.629, 95.629, 103.497
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	82.820 - 1.850
R-factor	0.18
Rwork	0.178
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u18
RMSD bond length	0.008
RMSD bond angle	1.433
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]	82.820	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.089	0.043	0.741
Rmeas	0.095	0.045	0.839
Rpim	0.033	0.014	0.390
Total number of observations	368234
Number of reflections	47180
<I/σ(I)>	11.5
Completeness [%]	100.0	99.4	100
Redundancy	7.8	10	4.5
CC(1/2)		0.999	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	2.2 M Ammonium Sulfate, 3% isopropanol and 0.1 M Tris pH 7.0