5WZT

Crystal structure of human secreted phospholipase A2 group IIE with Compound 14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	110
Detector technology	CCD
Collection date	2014-09-25
Detector	OXFORD RUBY CCD
Wavelength(s)	1.5406
Spacegroup name	P 21 2 2
Unit cell lengths	48.930, 60.676, 63.379
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.470 - 2.400
R-factor	0.221
Rwork	0.219
R-free	0.26740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wzm
RMSD bond length	0.011
RMSD bond angle	1.421
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.5.28)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.470	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.123	0.604
Rmeas	0.130	0.636
Rpim	0.042	0.196
Number of reflections	7799
<I/σ(I)>	16.8
Completeness [%]	99.8	100
Redundancy	9.2	10.2
CC(1/2)	0.997	0.889

Crystallization Conditions

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