5YE8

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 BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-06
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9798
Spacegroup name	C 1 2 1
Unit cell lengths	115.869, 82.772, 96.655
Unit cell angles	90.00, 115.25, 90.00

Refinement procedure

Resolution	41.733 - 1.851
R-factor	0.1822
Rwork	0.181
R-free	0.21190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i8p
RMSD bond length	0.007
RMSD bond angle	1.038
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.085	0.046	1.070
Rmeas	0.092	0.050	1.201
Rpim	0.035	0.019	0.532
Total number of observations	449717
Number of reflections	69022	3535	3341
<I/σ(I)>	7.5
Completeness [%]	98.4	97.9	95.2
Redundancy	6.5	6.6	4.6
CC(1/2)		0.998	0.634

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