2AYL
2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX-reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed With Flurbiprofen
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 180 |
| Detector technology | CCD |
| Collection date | 2002-09-01 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.099 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 98.931, 206.550, 221.553 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.330 - 2.000 |
| Rwork | 0.218 |
| R-free | 0.23700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1eqh |
| RMSD bond length | 0.007 |
| RMSD bond angle | 2.000 |
| Data scaling software | d*TREK |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.130 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.087 | 0.436 |
| Number of reflections | 151982 | |
| <I/σ(I)> | 7.1 | 2.4 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.6 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 291 | 20MM SODIUM PHOSPHATE, 100-200MM NACL, 0.6% BOG, 1MM NSAID AGAINST RESERVOIR OF 4-8% PEG-4000, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
