3I3L
Crystal structure of CmlS, a flavin-dependent halogenase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X12B |
Synchrotron site | NSLS |
Beamline | X12B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-08-02 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.9798 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 208.090, 57.736, 59.883 |
Unit cell angles | 90.00, 97.47, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.200 |
R-factor | 0.20329 |
Rwork | 0.200 |
R-free | 0.26056 |
Structure solution method | SAD |
RMSD bond length | 0.021 |
RMSD bond angle | 1.538 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | SHARP |
Refinement software | REFMAC (5.5.0066) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.280 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.550 | |
Number of reflections | 36054 | |
<I/σ(I)> | 35.7 | 4.1 |
Completeness [%] | 94.8 | |
Redundancy | 7.2 | 6.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 293 | 0.1 M Na HEPES, 19% PEG 3350, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 293K |