3PKX
Crystal Structure of Toxoflavin Lyase (TflA) bound to Mn(II) and Toxoflavin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CHESS BEAMLINE F1 |
Synchrotron site | CHESS |
Beamline | F1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-07-13 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 0.9177 |
Spacegroup name | H 3 |
Unit cell lengths | 111.195, 111.195, 57.067 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 27.799 - 1.500 |
R-factor | 0.2069 |
Rwork | 0.206 |
R-free | 0.23010 |
Structure solution method | SAD |
RMSD bond length | 0.006 |
RMSD bond angle | 1.032 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | SHELX |
Refinement software | PHENIX (1.6.1_357) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.550 |
High resolution limit [Å] | 1.500 | 3.230 | 1.500 |
Rmerge | 0.053 | 0.036 | 0.531 |
Number of reflections | 41996 | ||
<I/σ(I)> | 21.9 | ||
Completeness [%] | 99.6 | 96.4 | 100 |
Redundancy | 6.6 | 6.4 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 295 | 1.2M NaH2PO4, 0.8M K2HPO4, 0.1M CAPS (pH 10.5), 0.2M Li2SO4, vapor diffusion, hanging drop, temperature 295K |