8W6Z
Substrate-bound crystal structure of a P450 enzyme DmlH that catalyze intramolecular phenol coupling in the biosynthesis of cihanmycins
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-06-19 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 36.082, 100.162, 105.811 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.680 - 2.200 |
R-factor | 0.1854 |
Rwork | 0.183 |
R-free | 0.23360 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.934 |
Data reduction software | CrysalisPro (171.39.7e) |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.680 | 2.320 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.095 | 0.490 |
Rmeas | 0.101 | 0.548 |
Rpim | 0.032 | 0.240 |
Total number of observations | 188014 | 14569 |
Number of reflections | 20263 | 2903 |
<I/σ(I)> | 15.8 | 3.1 |
Completeness [%] | 99.9 | |
Redundancy | 9.3 | 5 |
CC(1/2) | 0.998 | 0.828 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 289 | 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 |