5WZW

Crystal structure of human secreted phospholipase A2 group IIE with LY311727

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	110
Detector technology	CCD
Collection date	2013-05-15
Detector	OXFORD RUBY CCD
Wavelength(s)	1.5406
Spacegroup name	P 21 2 2
Unit cell lengths	48.853, 61.219, 63.325
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.380 - 1.950
R-factor	0.2066
Rwork	0.204
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.446
Data scaling software	Aimless (0.5.28)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.380	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.055	0.213
Rmeas	0.062	0.254
Rpim	0.028	0.136
Number of reflections	14384
<I/σ(I)>	19.6
Completeness [%]	99.8	100
Redundancy	4.5	3.3
CC(1/2)	0.997	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	2.2M Sodium chloride, 0.1M BIS-TRIS propane pH 7.0