3M2I
Crystallographic and Single Crystal Spectral Analysis of the Peroxidase Ferryl Intermediate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 65 |
| Detector technology | CCD |
| Collection date | 2009-11-01 |
| Detector | MARMOSAIC 325 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 107.244, 74.832, 51.007 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.400 |
| Rwork | 0.114 |
| Structure solution method | AB INITIO |
| RMSD bond length | 0.020 |
| RMSD bond angle | 0.031 |
| Data reduction software | MOSFLM |
| Data scaling software | HKL-2000 |
| Phasing software | SHELX |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.101 | 0.451 |
| Number of reflections | 78834 | |
| <I/σ(I)> | 13.3 | 2.9 |
| Completeness [%] | 96.0 | 91.6 |
| Redundancy | 3.3 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 277.2 | 10uL (350-400uM protein), 22% MPD, 50mM tris phoshate buffer pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277.2K |
