6ZGP
Crystal structure of the quaternary ammonium Rieske monooxygenase CntA in complex with inhibitor MMV12 (MMV020670)
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 | 2019-12-01 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.91188 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 91.070, 173.770, 157.290 |
Unit cell angles | 90.00, 90.15, 90.00 |
Refinement procedure
Resolution | 80.663 - 2.010 |
R-factor | 0.2159 |
Rwork | 0.214 |
R-free | 0.25460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y9d |
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] | 80.670 | 2.082 |
High resolution limit [Å] | 2.010 | 2.010 |
Rmerge | 0.165 | 1.783 |
Rmeas | 0.179 | 1.929 |
Rpim | 0.068 | 0.733 |
Number of reflections | 322879 | 32095 |
<I/σ(I)> | 6.88 | 1.13 |
Completeness [%] | 99.4 | 99.07 |
Redundancy | 6.9 | 6.8 |
CC(1/2) | 0.996 | 0.698 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.6 | 295 | 10mM HEPES, 20% PEG3350 (w/v) 0.2M NaSCN, 0.5mM TCEP, 250mM MMV020670 |