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 |