5OW8

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	2007-03-09
Detector	RIGAKU SATURN A200
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	27.652, 85.367, 102.954
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.000 - 1.900
R-factor	0.2176
Rwork	0.216
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.213
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.083	44.083	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge		0.061	1.057
Rmeas	0.166	0.069	1.220
Rpim	0.069	0.031	0.590
Number of reflections	19430	275	1101
<I/σ(I)>	7.1	7.5	0.7
Completeness [%]	97.1	97.2	77.9
Redundancy	5.5	4.8	3.8

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