1OXL

INHIBITION OF PHOSPHOLIPASE A2 (PLA2) BY (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)-ACETIC ACID (INDOLE): CRYSTAL STRUCTURE OF THE COMPLEX FORMED BETWEEN PLA2 FROM RUSSELL'S VIPER AND INDOLE AT 1.8 RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	200
Detector technology	IMAGE PLATE
Collection date	2001-10-14
Detector	MARRESEARCH
Wavelength(s)	0.91
Spacegroup name	C 2 2 21
Unit cell lengths	76.020, 88.442, 78.106
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.210 - 1.800
R-factor	0.19059
Rwork	0.188
R-free	0.23816
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fb2
RMSD bond length	0.011
RMSD bond angle	1.861
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	21615
<I/σ(I)>	39.9	2.1
Completeness [%]	90.2	92.4
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	290	1.2 Ammonium sulphate buffer with 20mm sodium cacodylate, 50mm calcium chloride, 3% dioxane, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K