1CX2
CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558
Experimental procedure
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH2R |
| Temperature [K] | 113 |
| Detector technology | IMAGE PLATE |
| Collection date | 1995-07-15 |
| Detector | MAR scanner 300 mm plate |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 180.340, 133.920, 121.140 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 3.000 |
| R-factor | 0.216 |
| Rwork | 0.216 |
| R-free | 0.21800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PROSTAGLANDIN SYNTHASE-1 PDB ENTRY 1PRH |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.780 * |
| 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 | 3.110 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.123 | 0.307 |
| Number of reflections | 36954 | |
| <I/σ(I)> | 5.1 | 1.54 |
| Completeness [%] | 62.4 | 36.1 |
| Redundancy | 2.34 | 1.5 |
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) |
