1SKG

Structure-based rational drug design: Crystal structure of the complex formed between Phospholipase A2 and a pentapeptide Val-Ala-Phe-Arg-Ser

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	200
Detector technology	CCD
Collection date	2003-09-29
Detector	MARRESEARCH
Wavelength(s)	0.803
Spacegroup name	P 43
Unit cell lengths	52.350, 52.350, 47.828
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.210
R-factor	0.1433
Rwork	0.141
R-free	0.18330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fb2
RMSD bond length	0.013
RMSD bond angle	0.030
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.230
High resolution limit [Å]	1.200	1.200
Number of reflections	39363
<I/σ(I)>	16.6	4.8
Completeness [%]	99.5	97.9
Redundancy	9.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.2M Ammonium sulphate, 30% PEG, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K