5EG5
As (III) S-adenosylmethyltransferase cysteine mutant C72A bound Phenylarsine oxide (PhAs(III) in the arsenic binding site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-05-31 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 85.255, 47.369, 100.261 |
| Unit cell angles | 90.00, 113.59, 90.00 |
Refinement procedure
| Resolution | 27.310 - 1.970 |
| R-factor | 0.19826 |
| Rwork | 0.195 |
| R-free | 0.25016 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fs8 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.843 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.310 | 2.043 |
| High resolution limit [Å] | 1.970 | 1.972 |
| Rmerge | 0.054 | 0.230 |
| Number of reflections | 23330 | |
| <I/σ(I)> | 29.8 | 9.06 |
| Completeness [%] | 89.6 | 96.9 |
| Redundancy | 7.2 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 18% PEG 3350, 0.2M Ca(OAC)2, 0.1M Tris pH 7.0 |
