8W72
Crystal structure of a P450 enzyme DmlH that catalyze intramolecular phenol coupling in the biosynthesis of cihanmycins
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-05-21 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.979183 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.333, 100.440, 106.970 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.220 - 3.250 |
| R-factor | 0.2072 |
| Rwork | 0.203 |
| R-free | 0.30280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.338 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.490 | 3.430 |
| High resolution limit [Å] | 3.250 | 3.250 |
| Rmerge | 0.150 | 0.541 |
| Rmeas | 0.162 | 0.605 |
| Rpim | 0.058 | 0.260 |
| Total number of observations | 45745 | 3695 |
| Number of reflections | 6132 | 844 |
| <I/σ(I)> | 9.5 | 2.3 |
| Completeness [%] | 92.4 | |
| Redundancy | 7.5 | 4.4 |
| CC(1/2) | 0.994 | 0.805 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289 | 0.3 M CaCl2, 0.3 M MgCl2, 0.5 M MES, 0.5 M imidazole, 37.5% w/v PEG 1K_PEG 3350_MPD, pH 6.5 |
