4X97

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 1
Unit cell lengths	69.147, 85.495, 88.852
Unit cell angles	88.85, 70.87, 79.74

Refinement procedure

Resolution	30.000 - 2.650
R-factor	0.1813
Rwork	0.179
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x90
RMSD bond length	0.015
RMSD bond angle	1.788
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	2.700
High resolution limit [Å]	2.650	7.160	2.650
Rmerge	0.089	0.036	0.573
Rmeas	0.125	0.051	0.810
Rpim	0.089	0.036	0.573
Total number of observations	101664
Number of reflections	52162
<I/σ(I)>	6.4
Completeness [%]	93.2	96.4	4
Redundancy	1.9	1.9	1.2
CC(1/2)		0.993	0.222

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	100 mM HEPES pH 7.5, 3.5% PEG 8000, 28% MPD, 300 mM (NH4)2HPO4