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