4OYQ

(6-isothiocyanatohexyl)benzene inhibitor complexed with Macrophage Migration Inhibitory Factor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-09
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	67.690, 67.690, 88.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.845 - 1.700
R-factor	0.1748
Rwork	0.174
R-free	0.19480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f2k
RMSD bond length	0.007
RMSD bond angle	1.102
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.120
High resolution limit [Å]	1.700	1.790
Rmerge	0.160
Number of reflections	45634
<I/σ(I)>	8.8	4.2
Completeness [%]	100.0	100
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	1.9 M ammonium sulfate, 100 mM Tris pH 8.0, 200 mM NaCl, 4%(v/v) 2-propanol