6M07

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 BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	112.687, 77.857, 94.698
Unit cell angles	90.00, 115.32, 90.00

Refinement procedure

Resolution	44.950 - 2.640
R-factor	0.2026
Rwork	0.200
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i9i
RMSD bond length	0.008
RMSD bond angle	1.689
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	2.700
High resolution limit [Å]	2.640	7.190	2.650
Rmerge	0.200	0.075	1.306
Rmeas	0.218	0.082	1.475
Rpim	0.086	0.033	0.672
Number of reflections	21641	1130	1048
<I/σ(I)>	4.8
Completeness [%]	99.8	100	99.4
Redundancy	6.2	6.3	4.2
CC(1/2)		0.992	0.559

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