5LZ9

Fragment-based inhibitors of Lipoprotein associated Phospholipase A2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-16
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	100.044, 91.332, 51.357
Unit cell angles	90.00, 111.97, 90.00

Refinement procedure

Resolution	44.390 - 2.060
R-factor	0.18576
Rwork	0.183
R-free	0.23296
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.445
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC (5.8.0135)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.390	2.120
High resolution limit [Å]	2.060	2.060
Rmerge	0.068	0.647
Number of reflections	26409
<I/σ(I)>	10.6	1.6
Completeness [%]	98.6	89.2
Redundancy	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	0.1M HEPES/NaOHpH=7.4, 1.3M NaCl, 32.0%w/v PEG 3350,