4H6B
Structural basis for allene oxide cyclization in moss
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-11-22 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 1 |
| Unit cell lengths | 67.420, 67.513, 161.879 |
| Unit cell angles | 84.36, 79.15, 62.13 |
Refinement procedure
| Resolution | 19.850 - 1.350 |
| R-factor | 0.143 |
| Rwork | 0.141 |
| R-free | 0.16900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2dio |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.420 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.850 | 1.450 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.031 | 0.478 |
| Number of reflections | 505495 | |
| <I/σ(I)> | 15.1 | 2.1 |
| Completeness [%] | 92.8 | 84.2 |
| Redundancy | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 4.2 | 292 | Hampton Magic Screen condition no. 49 containing 20 % (w/v) PEG 8000, 0.1 M Na3PO4, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
