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) |