5OWC

Indole-2 carboxamides as selective secreted phospholipase A2 type X (sPLA2-X) inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ DW
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-13
Detector	RIGAKU SATURN A200
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	27.850, 86.510, 103.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.750
R-factor	0.1846
Rwork	0.183
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.283
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.186	25.186	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge		0.026	0.651
Rmeas	0.080	0.029	0.740
Rpim	0.034	0.013	0.345
Number of reflections	25650	338	1748
<I/σ(I)>	11.3	21.9	1.2
Completeness [%]	98.2	94.8	94.6
Redundancy	5.2	4.8	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	37-45% PEG400 0.1M bis-Tris pH 5.6-5.9