5I8P

Crystal structure of LP_PLA2 in complex with novel inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-04
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	115.820, 82.750, 96.390
Unit cell angles	90.00, 115.44, 90.00

Refinement procedure

Resolution	44.018 - 2.370
R-factor	0.2076
Rwork	0.206
R-free	0.27450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d59
RMSD bond length	0.009
RMSD bond angle	1.180
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.018		2.430
High resolution limit [Å]	2.370	10.600	2.370
Rmerge	0.107	0.041	0.370
Number of reflections	33460
<I/σ(I)>	11.63	35.7	2.91
Completeness [%]	99.1	98.1	98.9
Redundancy	3.37
CC(1/2)	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	293	0.1M MOPS pH 6.6, 0.4M Li2SO4, 27% (w/v) (NH4)2SO4, 1M Na-Ac, 1.4% 1,4-butanediol