5WZS

Crystal structure of human secreted phospholipase A2 group IIE with Compound 8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	110
Detector technology	CCD
Collection date	2014-08-07
Detector	OXFORD RUBY CCD
Wavelength(s)	1.5406
Spacegroup name	P 21 2 2
Unit cell lengths	49.006, 60.998, 63.301
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.470 - 2.300
R-factor	0.2174
Rwork	0.215
R-free	0.26550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wzm
RMSD bond length	0.009
RMSD bond angle	1.360
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	2.390
High resolution limit [Å]	2.300	2.300
Rmerge	0.125	0.595
Rmeas	0.133	0.628
Rpim	0.044	0.199
Number of reflections	8871
<I/σ(I)>	17
Completeness [%]	99.8	100
Redundancy	8.9	9.7
CC(1/2)	0.997	0.897

Crystallization Conditions

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