4KW7
The structure of an As(III) S-adenosylmethionine methyltransferase with Phenylarsine oxide(PAO)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-03-11 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9795 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 85.095, 47.410, 100.375 |
Unit cell angles | 90.00, 113.48, 90.00 |
Refinement procedure
Resolution | 24.560 - 1.800 |
R-factor | 0.20526 |
Rwork | 0.203 |
R-free | 0.25365 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4fs8 |
RMSD bond length | 0.019 |
RMSD bond angle | 1.960 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.059 | 0.525 |
Number of reflections | 33659 | |
Completeness [%] | 98.2 | 96.8 |
Redundancy | 4 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 18% polyethylene glycol 3350, 0.2 M calcium acetate and 0.1 M Tris-HCl pH 7.0, 5mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K |