2DO2

Design of specific inhibitors of phospholipase A2: Crystal structure of the complex formed between a group II Cys 49 phospholipase A2 and a designed pentapeptide Ala-Leu-Ala-Ser-Lys at 2.6A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	291
Detector technology	IMAGE PLATE
Collection date	2006-03-22
Detector	MARRESEARCH
Spacegroup name	P 43
Unit cell lengths	53.120, 53.120, 48.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.780 - 2.600
R-factor	0.159
Rwork	0.159
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q6v
RMSD bond length	0.008
RMSD bond angle	1.500
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.640
High resolution limit [Å]	2.600	2.600
Number of reflections	4117
Completeness [%]	96.6	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	0.2M ammonium sulphate, PEG 4000, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K