3ELO

Crystal Structure of Human Pancreatic Prophospholipase A2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCED ULTRA
Temperature [K]	110
Detector technology	CCD
Collection date	2007-12-14
Detector	OXFORD RUBY CCD
Wavelength(s)	1.5418
Spacegroup name	P 63
Unit cell lengths	56.549, 56.549, 60.631
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.680 - 1.550
R-factor	0.147
Rwork	0.145
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.365
Data reduction software	CrysalisPro
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0044)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	18.683	19.050	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge	0.072	0.027	0.513
Total number of observations		3949	8749
Number of reflections	16060
<I/σ(I)>	7.879	24.8	1.4
Completeness [%]	99.9	98.3	100
Redundancy	5.2	7.5	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.4	298	0.1M Tris, 0.2M lithium sulfate, 33% PEG 4000, pH 8.4, vapor diffusion, temperature 298K