6COX

CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558 IN I222 SPACE GROUP

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	1996-04
Detector	MARRESEARCH
Spacegroup name	I 2 2 2
Unit cell lengths	181.170, 132.810, 122.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.800
R-factor	0.22
Rwork	0.220
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	1.670 *
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	2.910
High resolution limit [Å]	2.800	2.810
Rmerge	0.088	0.326
Total number of observations	818993 *
Number of reflections	35324
<I/σ(I)>	11.9	2.16
Completeness [%]	96.9	92.7
Redundancy	4.35	3.1

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)