3HSW

Crystal Structure of Porcine Pancreatic Phospholipase A2 in Complex with 2-methoxycyclohexa-2-5-diene-1,4-dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-03-22
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.542
Spacegroup name	P 31 2 1
Unit cell lengths	68.360, 68.360, 70.120
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.650 - 2.500
R-factor	0.18214
Rwork	0.180
R-free	0.22883
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p2p
RMSD bond length	0.020
RMSD bond angle	2.079
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	Auto (MR)
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.240	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.073	0.073
Number of reflections	6759
<I/σ(I)>	8.5
Completeness [%]	97.3	70.79

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	294	15% MPD, 0.05M Tris Maleate, 5mM Calcium Chloride, pH7.2, VAPOR DIFFUSION, HANGING DROP, temperature 294K