4X91

Crystal structure of Lysosomal Phospholipase A2 in complex with Isopropyl dodec-11-enylfluorophosphonate (IDFP)

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)	0.97933
Spacegroup name	P 1
Unit cell lengths	62.830, 90.172, 99.345
Unit cell angles	79.08, 88.88, 89.11

Refinement procedure

Resolution	28.960 - 2.300
R-factor	0.1849
Rwork	0.183
R-free	0.21360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x90
RMSD bond length	0.008
RMSD bond angle	1.520
Data reduction software	XDS
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.340
High resolution limit [Å]	2.280	6.230	2.300
Rmerge	0.080	0.028	0.511
Rmeas	0.113	0.040	0.723
Rpim	0.080	0.028	0.511
Number of reflections	95158	4718	4782
<I/σ(I)>	6.9
Completeness [%]	98.2	97.7	97.4
Redundancy	2	1.9	2
CC(1/2)		0.996	0.652

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