3PGH
CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, FLURBIPROFEN
Experimental procedure
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH2R |
| Temperature [K] | 113 |
| Detector technology | IMAGE PLATE |
| Collection date | 1995-08 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 179.500, 133.800, 117.100 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 2.500 |
| R-factor | 0.236 |
| Rwork | 0.236 |
| R-free | 0.31600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PROSTAGLANDIN SYNTHASE-1 PDB ENTRY 1PRH |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.860 * |
| 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 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.111 | 0.425 |
| Total number of observations | 2136154 * | |
| Number of reflections | 76325 | |
| <I/σ(I)> | 7.2 | 1.32 |
| Completeness [%] | 77.8 | 65.4 |
| Redundancy | 3.1 | 2 |
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 | beta-OG | 0.6 (%) | |
| 2 | 1 | reservoir | mPEG550 | 20-34 (%) | |
| 3 | 1 | reservoir | 240 (mM) | ||
| 4 | 1 | reservoir | EPPS | 50 (mM) |
