6KZT
Crystal structure of cytochrome P450mel 107F1 with biaryl coupling reactivity
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NFPSS BEAMLINE BL19U1 |
| Synchrotron site | NFPSS |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-11-20 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 61 |
| Unit cell lengths | 117.508, 117.508, 75.164 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.170 - 3.500 |
| R-factor | 0.1968 |
| Rwork | 0.188 |
| R-free | 0.28140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2d09 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.679 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 3.560 |
| High resolution limit [Å] | 3.500 | 9.480 | 3.500 |
| Rmerge | 0.236 | 0.056 | 0.554 |
| Rmeas | 0.242 | 0.057 | 0.567 |
| Rpim | 0.054 | 0.013 | 0.124 |
| Total number of observations | 151136 | ||
| Number of reflections | 7557 | 400 | 383 |
| <I/σ(I)> | 3.5 | ||
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 20 | 18.7 | 20.9 |
| CC(1/2) | 0.999 | 0.969 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 18% v/v 2-Propanol, 0.1 M Sodium citrate tribasic dihydrate pH 5.5, 20% w/v Polyethylene glycol 4000 |
