2G58

Crystal structure of a complex of phospholipase A2 with a designed peptide inhibitor Dehydro-Ile-Ala-Arg-Ser at 0.98 A 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]	203
Detector technology	CCD
Collection date	2003-09-30
Detector	MARRESEARCH
Wavelength(s)	0.803
Spacegroup name	P 43
Unit cell lengths	52.588, 52.588, 47.848
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 0.980
Rwork	0.133
R-free	0.15730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zwp
RMSD bond length	0.016
RMSD bond angle	0.033
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.000
High resolution limit [Å]	0.980	0.980
Number of reflections	70330
<I/σ(I)>	0.157	0.024
Completeness [%]	99.7	100
Redundancy	19.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	297	0.2M AMMONIUM SULPHATE, 50% PEG, pH 7.80, VAPOR DIFFUSION, HANGING DROP, temperature 297K