3HOK
X-ray Crystal Structure of Human Heme Oxygenase-1 with (2R, 4S)-2-[2-(4-Chlorophenyl)ethyl]-2-[(1H-imidazol-1-yl)methyl]-4[((5-trifluoromethylpyridin-2-yl)thio)methyl]-1,3-dioxolane: A Novel, Inducible Binding Mode
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE A1 |
| Synchrotron site | CHESS |
| Beamline | A1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-11-30 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9789 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.072, 54.592, 71.884 |
| Unit cell angles | 90.00, 94.64, 90.00 |
Refinement procedure
| Resolution | 43.420 - 2.190 |
| R-factor | 0.22567 |
| Rwork | 0.222 |
| R-free | 0.28894 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n3u |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.047 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.4.0069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.280 |
| High resolution limit [Å] | 2.190 | 2.190 |
| Rmerge | 0.098 | 0.355 |
| Number of reflections | 19633 | |
| <I/σ(I)> | 17.31 | 3.371 |
| Completeness [%] | 89.9 | 68.8 |
| Redundancy | 3.3 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.25 | 295 | 2.16 M ammonium sulfate, 1.15% 1,6-hexanediol, 0.1 M HEPES, pH 7.25, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
