2B01

Crystal Structure of Porcine Pancreatic Phospholipase A2 in Complex with Taurochenodeoxycholate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2004-03-02
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	68.346, 68.346, 67.070
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.080 - 2.200
R-factor	0.203
Rwork	0.203
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fxf
RMSD bond length	0.005
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.066	0.390
Number of reflections	9562
<I/σ(I)>	27	3.9
Completeness [%]	99.8	99.8
Redundancy	4	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.2 M Calcium Chloride, 28% PEG 400, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K