3WNS

Allyl isothiocyanate 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
Collection date	2013-08-16
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	68.090, 68.160, 87.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.476 - 1.658
R-factor	0.2232
Rwork	0.221
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f2k
RMSD bond length	0.007
RMSD bond angle	1.046
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.741	30.476	1.750
High resolution limit [Å]	1.658	5.240	1.658
Rmerge	0.155		2.150
Rpim		0.018	1.243
Total number of observations		6011	27363
Number of reflections	97536
<I/σ(I)>	6.2	22.3	0.6
Completeness [%]	99.8	97.4	100
Redundancy	4	3.7	3.9

Crystallization Conditions

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