4H23
Cytochrome P411BM3-CIS cyclopropanation catalyst
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-08-04 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.033 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 63.158, 124.455, 127.691 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.900 - 3.300 |
| R-factor | 0.1833 |
| Rwork | 0.179 |
| R-free | 0.26450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1JPZ CHAIN B |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.652 |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.901 | 44.901 | 3.480 |
| High resolution limit [Å] | 3.300 | 10.440 | 3.300 |
| Rmerge | 0.053 | 0.514 | |
| Total number of observations | 2468 | 12251 | |
| Number of reflections | 15774 | ||
| <I/σ(I)> | 11.8 | 10.8 | 1.2 |
| Completeness [%] | 99.9 | 98.9 | 100 |
| Redundancy | 5.3 | 4.3 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 300 | 0.1 M sodium cacodylate, pH 5.8, 17% PEG3350, 0.14 M magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 300K |
