1B4W

BASIC PHOSPHOLIPASE A2 FROM AGKISTRODON HALYS PALLAS-IMPLICATIONS FOR ITS ASSOCIATION AND ANTICOAGULANT ACTIVITIES BY X-RAY CRYSTALLOGRAPHY

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	280
Detector technology	AREA DETECTOR
Collection date	1997-08-15
Detector	SIEMENS
Spacegroup name	C 1 2 1
Unit cell lengths	100.453, 54.294, 108.388
Unit cell angles	90.00, 111.76, 90.00

Refinement procedure

Resolution	8.000 - 2.600
R-factor	0.205
Rwork	0.205
R-free	0.28600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pp2
RMSD bond length	0.007
RMSD bond angle	26.200 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.600	2.600
Rmerge	0.102	0.381
Total number of observations	42427 *
Number of reflections	16462
<I/σ(I)>	10.4	2.6
Completeness [%]	97.3	93.1 *
Redundancy	2.6	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8.5		THE PROTEIN SOLUTIONS CONTAINED 0.1M LI2SO4, 9% PEG 4K AND 0.3% N-OCTYL BETA- D-GLUCOPYRANOSIDE IN 0.01M TRIS-HCL BUFFER(PH 8.5) AND AN ENZYME CONCENTRATION OF 8MG/ML; THE SOLUTION IN RESERVOIR CONTAINED 18% PEG 4K IN SAME BUFFER, ROOM TEMPERATURE OF 17DEG.C.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	8 (mg/ml)
2	1	drop	PEG4000	8 (%(w/v))
3	1	drop	Tris-HCl	0.1 (M)
4	1	drop		0.1 (M)
5	1	drop	beta-OG	0.3 (%)
6	1	reservoir	PEG4000	16 (%(v/v))