5YE7

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	2017-01-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	115.830, 83.426, 96.760
Unit cell angles	90.00, 114.95, 90.00

Refinement procedure

Resolution	43.865 - 2.312
R-factor	0.1837
Rwork	0.181
R-free	0.24430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i8p
RMSD bond length	0.007
RMSD bond angle	0.884
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.162	0.047	0.976
Rmeas	0.190	0.056	1.144
Rpim	0.099	0.030	0.592
Total number of observations	130789
Number of reflections	36097	1864	1803
<I/σ(I)>	5
Completeness [%]	99.7	99.1	99.8
Redundancy	3.6	3.6	3.6
CC(1/2)		0.994	0.536

Crystallization Conditions

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