1DDX
CRYSTAL STRUCTURE OF A MIXTURE OF ARACHIDONIC ACID AND PROSTAGLANDIN BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2: PROSTAGLANDIN STRUCTURE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 130 |
| Detector technology | IMAGE PLATE |
| Collection date | 1997-08-07 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 180.240, 134.800, 122.510 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 3.000 |
| R-factor | 0.267 |
| Rwork | 0.267 |
| R-free | 0.32400 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.300 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | X-PLOR (3.851) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 40.000 |
| High resolution limit [Å] | 3.000 |
| Rmerge | 0.112 |
| Number of reflections | 45048 |
| <I/σ(I)> | 3 |
| Completeness [%] | 96.2 |
| Redundancy | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 18 * | Stevens, A.M., (1999) J. Cryst. Growth., 196, 350. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 5 (mg/ml) | |
| 10 | 1 | reservoir | 5-280 (mM) | ||
| 11 | 1 | reservoir | EPPS | 50 (mM) | pH8.0 |
| 2 | 1 | drop | sodium phosphate | 10 (mM) | |
| 3 | 1 | drop | 0.005 (%) | ||
| 4 | 1 | drop | 50 (mM) | ||
| 5 | 1 | drop | beta-OG | 0.9 (%) | |
| 6 | 1 | drop | MMP550 | 8.1-14.4 (%) | |
| 7 | 1 | drop | 2.25-126 (mM) | ||
| 8 | 1 | drop | EPPS | 22.5 (mM) | |
| 9 | 1 | reservoir | MMP550 | 18-32 (%) |
