6Y8J

Crystal structure of the apo form of a quaternary ammonium Rieske monooxygenase CntA

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)	1.7397
Spacegroup name	P 63
Unit cell lengths	91.600, 91.600, 82.960
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 2.050
R-factor	0.2036
Rwork	0.201
R-free	0.24820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vcp
Data reduction software	DIALS
Data scaling software	DIALS (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.800	45.800	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.195	0.102	1.452
Rmeas	0.206	0.108	1.607
Rpim	0.066	0.034	0.678
Total number of observations	225029	2926	9602
Number of reflections	24733	293	1806
<I/σ(I)>	7.4	18.5	1.1
Completeness [%]	99.3	98.9	99.3
Redundancy	9.1	10	5.3
CC(1/2)	0.994	0.993	0.408

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