4PGH
Caffeic acid O-methyltransferase from Sorghum bicolor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-11-26 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 76.777, 63.900, 152.468 |
Unit cell angles | 90.00, 93.02, 90.00 |
Refinement procedure
Resolution | 48.944 - 2.800 |
R-factor | 0.2062 |
Rwork | 0.204 |
R-free | 0.25210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4pgg |
RMSD bond length | 0.002 |
RMSD bond angle | 0.469 |
Data reduction software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.850 |
High resolution limit [Å] | 2.800 | 7.590 | 2.800 |
Rmerge | 0.060 | 0.032 | 0.182 |
Total number of observations | 137715 | ||
Number of reflections | 36659 | ||
<I/σ(I)> | 16.5 | ||
Completeness [%] | 99.6 | 97.7 | 99.6 |
Redundancy | 3.8 | 3.6 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.2M MgCl2, 0.1M TRIS, 25% PEG 3350, 1mM SAM |