5I9I

Crystal structure of LP_PLA2 in complex with Darapladib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	115.900, 82.410, 96.470
Unit cell angles	90.00, 115.50, 90.00

Refinement procedure

Resolution	44.064 - 2.700
R-factor	0.193
Rwork	0.191
R-free	0.26130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d59
RMSD bond length	0.009
RMSD bond angle	1.208
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.064		2.770
High resolution limit [Å]	2.700	12.070	2.700
Rmerge	0.094	0.028	0.392
Number of reflections	22260
<I/σ(I)>	8.59	22.72	2.6
Completeness [%]	95.5	93.6	96.9
Redundancy	1.96
CC(1/2)	0.985

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