5Y5E

Crystal structure of phospholipase A2 with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-09
Detector	OXFORD RUBY CCD
Wavelength(s)	1.5418
Spacegroup name	P 21 2 2
Unit cell lengths	48.726, 61.063, 63.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.780 - 1.800
R-factor	0.1942
Rwork	0.193
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wzm
RMSD bond length	0.011
RMSD bond angle	1.617
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.1.30)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	18.780	18.780	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.060	0.025	0.448
Rmeas	0.064	0.027	0.495
Rpim	0.020	0.011	0.207
Number of reflections	18109	159	1025
<I/σ(I)>	24.8
Completeness [%]	99.9	89.3	98.9
Redundancy	9.5	5.8	5.6
CC(1/2)	0.999	0.998	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	2.2M Sodium chloride, 0.1M BIS-TRIS propane pH 7.0