5WZU

Crystal structure of human secreted phospholipase A2 group IIE with Compound 24

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	110
Detector technology	CCD
Collection date	2014-09-29
Detector	OXFORD RUBY CCD
Wavelength(s)	1.5406
Spacegroup name	P 21 2 2
Unit cell lengths	48.627, 60.469, 63.499
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.480 - 2.200
R-factor	0.1974
Rwork	0.195
R-free	0.23660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wzm
RMSD bond length	0.014
RMSD bond angle	1.581
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]	18.480	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.097	0.412
Rmeas	0.102	0.436
Rpim	0.032	0.140
Number of reflections	9973
<I/σ(I)>	20.2
Completeness [%]	99.8	100
Redundancy	9.9	9.4
CC(1/2)	0.998	0.956

Crystallization Conditions

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