6Y9D

Crystal structure of the quaternary ammonium Rieske monooxygenase CntA in complex with substrate L-Carnitine

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 1 21 1
Unit cell lengths	91.590, 177.770, 158.800
Unit cell angles	90.00, 90.17, 90.00

Refinement procedure

Resolution	81.419 - 1.970
R-factor	0.2116
Rwork	0.210
R-free	0.24710
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]	81.420	2.040
High resolution limit [Å]	1.970	1.970
Rmerge	0.149	0.958
Rmeas	0.178	1.168
Rpim	0.096	0.660
Number of reflections	353116	35196
<I/σ(I)>	5.18	1.21
Completeness [%]	98.8	98.47
Redundancy	3.3	3
CC(1/2)	0.984	0.638

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