1CQE

PROSTAGLANDIN H2 SYNTHASE-1 COMPLEX WITH FLURBIPROFEN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ELLIOTT GX-21
Temperature [K]	277
Detector technology	AREA DETECTOR
Spacegroup name	I 2 2 2
Unit cell lengths	99.400, 210.300, 233.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 3.100
R-factor	0.186
Rwork	0.186
R-free	0.22600
Structure solution method	MIR
RMSD bond length	0.013
RMSD bond angle	23.300 *
Data reduction software	CCP4
Data scaling software	PROCOR
Phasing software	MLPHARE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.200
High resolution limit [Å]	3.100	3.100
Rmerge	0.076
Total number of observations	112745 *
Number of reflections	32349
Completeness [%]	96.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7		CRYSTALLIZED BY HANGING DROP VAPOR DIFFUSION METHOD USING 1:1 RATIO OF PROTEIN SOLUTION (10 MG/ML IN 20 MM SODIUM PHOSPHATE BUFFER PH6.7, 100-200 MM NACL, 0.6% BETA-OCTYL GLUCOPYRANOSIDE, 0.1 MM FLURBIPORFEN) AND RESERVOIR OF 4-8% PEG 4000., VAPOR DIFFUSION, HANGING DROP

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	flubiprofen	0.1 (mM)
6	1	drop	PEG4000	2-4 (%)
7	1	reservoir	PEG4000	4-8 (%)