6Y8S
Crystal structure of the quaternary ammonium Rieske monooxygenase CntA in complex with substrate gamma-butyrobetaine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-02-10 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.3 |
Spacegroup name | P 63 |
Unit cell lengths | 91.160, 91.160, 81.470 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.778 - 1.629 |
R-factor | 0.1714 |
Rwork | 0.170 |
R-free | 0.19280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3vcp |
Data reduction software | DIALS |
Data scaling software | DIALS |
Phasing software | PHASER |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.778 | 1.687 |
High resolution limit [Å] | 1.629 | 1.629 |
Rmerge | 0.134 | 0.755 |
Rmeas | 0.152 | 0.967 |
Rpim | 0.070 | 0.595 |
Number of reflections | 47464 | 4434 |
<I/σ(I)> | 6.79 | 1.13 |
Completeness [%] | 94.4 | 93.43 |
Redundancy | 4.3 | 2.2 |
CC(1/2) | 0.982 | 0.517 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.6 | 295 | 10mM HEPES, 20% PEG3350, 0.2M NaSCN, 0.5mM TCEP |