3U3U

Crystal structure of the tablysin-15-leukotriene E4 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002+
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-07-07
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	69.774, 69.774, 85.473
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.446 - 2.500
R-factor	0.2044
Rwork	0.202
R-free	0.25280
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.252
Data reduction software	d*TREK (9.7 W8RSSI)
Data scaling software	d*TREK (9.7 W8RSSI)
Phasing software	PHASER
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	18.220	18.220	2.590
High resolution limit [Å]	2.500	5.340	2.500
Rmerge	0.054	0.048	0.143
Total number of observations		3243	3138
Number of reflections	8629
<I/σ(I)>	14.5	20.1	8.1
Completeness [%]	99.5	96.9	99.8
Redundancy	3.7	3.55	3.67

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	10 % PEG 6000, 100 mM citrate, 13 mM praseodymium (III) acetate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K