4X95

Crystal structure of fully glycosylated Lysosomal Phospholipase A2 in complex with methyl arachidonyl fluorophosphonate (MAFP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97933
Spacegroup name	P 2 21 21
Unit cell lengths	72.385, 125.275, 140.215
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 3.080
R-factor	0.2195
Rwork	0.218
R-free	0.25170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x90
RMSD bond length	0.005
RMSD bond angle	1.020
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.150
High resolution limit [Å]	3.080	8.360	3.100
Rmerge	0.173	0.074	0.342
Rmeas	0.190	0.082	0.423
Rpim	0.076	0.035	0.244
Total number of observations	61572
Number of reflections	12079
<I/σ(I)>	4.2
Completeness [%]	49.4	98.2	4.5
Redundancy	5.1	4.4	2.6
CC(1/2)		0.994	0.783

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.5	297	100 mM Na citrate pH 3.5-4, 20% PEG 3350, and 100 mM NaCl