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4COX

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

Experimental procedure
Source typeROTATING ANODE
Source detailsRIGAKU RUH2R
Temperature [K]113
Detector technologyIMAGE PLATE
Collection date1995-08
DetectorMAR scanner 300 mm plate
Spacegroup nameP 21 21 2
Unit cell lengths179.800, 133.600, 118.400
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution8.000 - 2.900
R-factor0.219
Rwork0.219
R-free0.30900
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)PROSTAGLANDIN SYNTHASE-1 PDB ENTRY 1PRH
RMSD bond length0.014
RMSD bond angle1.690

*

Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwareMERLOT
Refinement softwareX-PLOR (3.1)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]40.0003.000
High resolution limit [Å]2.9002.900
Rmerge0.1350.488
Total number of observations1145408

*

Number of reflections50058
<I/σ(I)>81.77
Completeness [%]77.967.5
Redundancy3.32.6
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1Vapor diffusion, hanging drop

*

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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