4X94

Crystal structure of Lysosomal Phospholipase A2 crystallized in the presence of methyl arachidonyl fluorophosphonate (hexagonal form)

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)	0.97937
Spacegroup name	P 62 2 2
Unit cell lengths	95.978, 95.978, 207.943
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.700
R-factor	0.1793
Rwork	0.177
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x90
RMSD bond length	0.010
RMSD bond angle	1.408
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	2.740
High resolution limit [Å]	2.700	7.160	2.700
Rmerge	0.134	0.048	0.750
Rmeas	0.139	0.051	0.780
Rpim	0.036	0.015	0.203
Total number of observations	205101
Number of reflections	16438
<I/σ(I)>	7.8
Completeness [%]	94.7	99.9	92.4
Redundancy	12.5	11.1	11.6
CC(1/2)		0.998	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3	277	100 mM citric acid pH 3, 0.8 M ammonium sulfate ; crystallized in the presence of methyl arachidonyl fluorophosphonate