5BOR
Structure of Acetobacter aceti PurE-S57C, sulfonate form
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-06-27 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 99.527, 99.527, 165.792 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.714 - 2.000 |
| R-factor | 0.1412 |
| Rwork | 0.140 |
| R-free | 0.17550 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ycb chain A |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.985 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.802 | |
| Number of reflections | 28501 | |
| <I/σ(I)> | 34.04 | 3.875 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 12.7 | 12.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 293 | 25% (v/v) PEG 4000, 0.1 M Tris-HCl, 0.2 M lithium sulfate |
