5YE9

The crystal structure of Lp-PLA2 in complex with a novel inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	115.091, 83.612, 96.601
Unit cell angles	90.00, 114.90, 90.00

Refinement procedure

Resolution	29.736 - 1.876
R-factor	0.1686
Rwork	0.167
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i8p
RMSD bond length	0.007
RMSD bond angle	1.071
Data reduction software	XDS
Data scaling software	Aimless (0.5.29)
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.620	87.620	1.980
High resolution limit [Å]	1.876	5.930	1.880
Rmerge	0.154	0.056	1.105
Rmeas	0.166	0.061	1.187
Rpim	0.061	0.023	0.432
Number of reflections	66597	2198	9924
<I/σ(I)>	10.6
Completeness [%]	97.9	98.6	100
Redundancy	7.3	6.9	7.5
CC(1/2)	0.997	0.996	0.718

Crystallization Conditions

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