1PTH

The Structural Basis of Aspirin Activity Inferred from the Crystal Structure of Inactivated Prostaglandin H2 Synthase

Experimental procedure

Collection date	1993-06
Spacegroup name	I 2 2 2
Unit cell lengths	99.570, 209.800, 235.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 3.400
R-factor	0.186
Rwork	0.186
R-free	0.22700
RMSD bond length	0.013
RMSD bond angle	23.700 *
Data reduction software	MADNES
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	15.000
High resolution limit [Å]	3.400
Rmerge	0.095
Total number of observations	68275 *
Number of reflections	27154
Completeness [%]	82.0
Redundancy	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.7 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	10 (mg/ml)
2	1	drop	sodium phosphate	20 (mM)
3	1	drop		100-200 (mM)
4	1	drop	beta-octyl glucopyranoside	0.6 (%(w/v))
5	1	drop	PEG4000	2-4 (%)
6	1	reservoir			2-4times concentrated buffer
7	1	reservoir	PEG4000	4-8 (%)