5LP1

CRYSTAL STRUCTURE OF HUMAN LIPOPROTEIN-ASSOCIATED PHOSPHOLIPASE A2 IN COMPLEX WITH A [1.1.1]BICYCLOPENTANE-CONTAINING INHIBITOR AT 1.91A RESOLUTION.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97626
Spacegroup name	C 1 2 1
Unit cell lengths	100.280, 91.560, 51.650
Unit cell angles	90.00, 111.88, 90.00

Refinement procedure

Resolution	20.000 - 1.910
R-factor	0.1637
Rwork	0.162
R-free	0.19220
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	In-house coordinates
RMSD bond length	0.007
RMSD bond angle	1.386
Data reduction software	XDS
Data scaling software	Aimless (0.5.9)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.930	47.930	1.980
High resolution limit [Å]	1.910	7.400	1.910
Rmerge	0.094	0.070	0.624
Number of reflections	33162
<I/σ(I)>	7.8	16.8	1.7
Completeness [%]	98.7	99.5	92.5
Redundancy	3.4	3.5	3.2
CC(1/2)	0.992	0.991	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	293	Sodium chloride, PEG 3350, HEPES.