7T6C

E. coli dihydroorotate dehydrogenase bound to the ubiquinone surrogate DCIP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033184
Spacegroup name	C 2 2 21
Unit cell lengths	104.046, 169.328, 129.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.300 - 2.530
R-factor	0.2043
Rwork	0.203
R-free	0.22580
Structure solution method	SIR
Starting model (for MR)	7t5k
RMSD bond length	0.005
RMSD bond angle	0.804
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.300	2.620
High resolution limit [Å]	2.530	2.530
Rmerge	0.170	1.317
Rmeas	0.182
Rpim	0.065	0.510
Number of reflections	38184	3404
<I/σ(I)>	9.19
Completeness [%]	98.8	89.23
Redundancy	7.5	7.4
CC(1/2)	0.995	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	DL-malic acid