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