7T5K

E. coli dihydroorotate dehydrogenase bound to the inhibitor HQNO

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 - 2.250
R-factor	0.2175
Rwork	0.217
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f76
RMSD bond length	0.011
RMSD bond angle	1.313
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	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.116
Rmeas	0.125
Rpim	0.046	0.541
Number of reflections	54501	39251
<I/σ(I)>	9.34	1.09
Completeness [%]	99.6	98.77
Redundancy	7.4	7.4
CC(1/2)	0.997	0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	293	sodium malonate, PEG 3350