5YEA

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	2017-07-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	115.791, 83.408, 96.889
Unit cell angles	90.00, 114.57, 90.00

Refinement procedure

Resolution	37.695 - 1.805
R-factor	0.1786
Rwork	0.177
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i8p
RMSD bond length	0.009
RMSD bond angle	0.952
Data scaling software	HKL-2000
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.163	0.059	1.961
Rmeas	0.176	0.063	2.125
Rpim	0.066	0.024	0.809
Total number of observations	513403
Number of reflections	75281	3929	3790
<I/σ(I)>	5.6
Completeness [%]	98.3	99.8	99.6
Redundancy	6.8	7.3	6.7
CC(1/2)		0.996	0.559

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