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) |