6M08

Crystal structure of Lp-PLA2 in complex with a novel covalent 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	2018-09-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	116.346, 82.345, 96.664
Unit cell angles	90.00, 115.73, 90.00

Refinement procedure

Resolution	46.390 - 2.190
R-factor	0.1951
Rwork	0.193
R-free	0.24010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i9i
RMSD bond length	0.009
RMSD bond angle	1.565
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.190	5.970	2.200
Rmerge	0.101	0.059	1.056
Rmeas	0.109	0.064	1.151
Rpim	0.042	0.025	0.451
Number of reflections	42102	2163	2118
<I/σ(I)>	7.4
Completeness [%]	99.6	99.1	99.9
Redundancy	6.7	6.5	6.4
CC(1/2)		0.996	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M MOPS pH 6.6, 0.4 M Li2SO4, 22.5-27% (w/v) (NH4)2SO4, 1 M Na-Ac, 1.4 % 1,4-butanediol