1Q4G

2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in complex with alpha-methyl-4-biphenylacetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	180
Detector technology	CCD
Collection date	2002-09-01
Detector	ADSC QUANTUM 4
Wavelength(s)	1.099
Spacegroup name	I 2 2 2
Unit cell lengths	98.147, 203.859, 223.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 * - 2.000
R-factor	0.217
Rwork	0.217
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eqh
RMSD bond length	0.011
RMSD bond angle	21.600 *
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.103	0.520
Total number of observations	966916 *
Number of reflections	141441 *
<I/σ(I)>	7.8	2.2
Completeness [%]	94.9	75.2 *
Redundancy	6.63	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	18 *	20 mM sodium phosphate pH 6.7, 100-200mM NACL, 0.6% BOG, 1mM NSAID against reservoir of 4-8% PEG-4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10-12 (mg/ml)
2	1	drop	PEG4000	1.5-3 (%)
3	1	drop		50-125 (mM)
4	1	reservoir	PEG4000	4-6.5 (%(w/w))