2ATE
Structure of the complex of PurE with NitroAIR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12C |
| Synchrotron site | NSLS |
| Beamline | X12C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | BRANDEIS |
| Wavelength(s) | 1.000 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 112.495, 112.495, 49.796 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.800 |
| R-factor | 0.15163 |
| Rwork | 0.149 |
| R-free | 0.20232 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qcz |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.818 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.072 | 0.249 |
| Number of reflections | 13604 | |
| Completeness [%] | 89.9 | 69.1 |
| Redundancy | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | PEG400, magnesium chloride, Tris.Hcl., pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
