1Q4G
2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in complex with alpha-methyl-4-biphenylacetic acid
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 | 98.147, 203.859, 223.599 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 * - 2.000 |
| R-factor | 0.217 |
| Rwork | 0.217 |
| R-free | 0.23100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1eqh |
| RMSD bond length | 0.011 |
| RMSD bond angle | 21.600 * |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.103 | 0.520 |
| Total number of observations | 966916 * | |
| Number of reflections | 141441 * | |
| <I/σ(I)> | 7.8 | 2.2 |
| Completeness [%] | 94.9 | 75.2 * |
| Redundancy | 6.63 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 18 * | 20 mM sodium phosphate pH 6.7, 100-200mM NACL, 0.6% BOG, 1mM NSAID against reservoir of 4-8% PEG-4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 10-12 (mg/ml) | |
| 2 | 1 | drop | PEG4000 | 1.5-3 (%) | |
| 3 | 1 | drop | 50-125 (mM) | ||
| 4 | 1 | reservoir | PEG4000 | 4-6.5 (%(w/w)) |
