3WNR

Multiple binding modes of benzyl isothiocyanate inhibitor complexed with Macrophage Migration Inhibitory Factor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-04-02
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	68.480, 68.640, 86.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.235 - 2.008
R-factor	0.1524
Rwork	0.150
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f2k
RMSD bond length	0.008
RMSD bond angle	1.016
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]	43.235	43.235	2.120
High resolution limit [Å]	2.008	6.350	2.010
Rmerge		0.043	0.419
Rpim		0.018	0.171
Total number of observations		6713	26720
Number of reflections	55686
<I/σ(I)>	13.8	27.8	4.5
Completeness [%]	99.8	99.7	99.5
Redundancy	7.3	6.7	6.8

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