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6COX

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

Experimental procedure
Source typeROTATING ANODE
Source detailsRIGAKU RUH2R
Temperature [K]113
Detector technologyIMAGE PLATE
Collection date1996-04
DetectorMARRESEARCH
Spacegroup nameI 2 2 2
Unit cell lengths181.170, 132.810, 122.740
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution8.000 - 2.800
R-factor0.22
Rwork0.220
R-free0.30900
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)PROSTAGLANDIN SYNTHASE-1 PDB ENTRY 1PRH
RMSD bond length0.014
RMSD bond angle1.670

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Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwareMERLOT
Refinement softwareX-PLOR (3.1)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]40.0002.910
High resolution limit [Å]2.8002.810
Rmerge0.0880.326
Total number of observations818993

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Number of reflections35324
<I/σ(I)>11.92.16
Completeness [%]96.992.7
Redundancy4.353.1
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1Vapor diffusion, hanging drop

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818

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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
IDcrystal IDsolutionreagent nameconcentration (unit)details
11dropinhibitor0.6 (%)
21reservoirmPEG55020-34 (%)
31reservoir240 (mM)
41reservoirEPPS50 (mM)

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