6B1K

Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (3a)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	I 41 2 2
Unit cell lengths	116.904, 116.904, 102.188
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.664 - 1.170
R-factor	0.1355
Rwork	0.135
R-free	0.15390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u18
RMSD bond length	0.008
RMSD bond angle	0.957
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	200.000	1.230
High resolution limit [Å]	1.170	1.170
Number of reflections	118139	16818
<I/σ(I)>	19.2	2.1
Completeness [%]	97.9	86.8
Redundancy	11.9	8.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	2.1 M AMMONIUM SULFATE, 0.1 M TRIS-HCL PH 7.5, 3% ISOPROPANOL, 1.4% DMSO