4COX

CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, INDOMETHACIN

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	1995-08
Detector	MAR scanner 300 mm plate
Spacegroup name	P 21 21 2
Unit cell lengths	179.800, 133.600, 118.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.900
R-factor	0.219
Rwork	0.219
R-free	0.30900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PROSTAGLANDIN SYNTHASE-1 PDB ENTRY 1PRH
RMSD bond length	0.014
RMSD bond angle	1.690 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MERLOT
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	3.000
High resolution limit [Å]	2.900	2.900
Rmerge	0.135	0.488
Total number of observations	1145408 *
Number of reflections	50058
<I/σ(I)>	8	1.77
Completeness [%]	77.9	67.5
Redundancy	3.3	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8	18 *	20 MM SODIUM PHOSPHATE, 100 MM NACL, 0.6% BETA- OCTYLGLUCOSIDE, 10 MG/ML PROTEIN, 1MM INHIBITOR MIXED WITH A RESERVOIR SOLUTION CONTAINING 20-34% MONOMETHYL PEG 550, 10-240 MGCL2, 50 MM EPPS PH 8.0 IN THE RATIO OF 1:1

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	inhibitor	0.6 (%)
2	1	reservoir	mPEG550	20-34 (%)
3	1	reservoir		240 (mM)
4	1	reservoir	EPPS	50 (mM)