6M06

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	2018-05-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	116.014, 83.220, 96.581
Unit cell angles	90.00, 115.04, 90.00

Refinement procedure

Resolution	46.790 - 2.100
R-factor	0.1879
Rwork	0.186
R-free	0.22010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i9i
RMSD bond length	0.009
RMSD bond angle	1.471
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	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.188	0.075	0.739
Rmeas	0.205	0.082	0.825
Rpim	0.080	0.032	0.363
Number of reflections	48714	2508	2410
<I/σ(I)>	5.3
Completeness [%]	99.9	99.6	99.9
Redundancy	6.2	6.7	5.1
CC(1/2)		0.994	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	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