7T5Y

E. coli dihydroorotate dehydrogenase bound to the inhibitor HMNQ

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)	1.03384
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 - 2.620
R-factor	0.2131
Rwork	0.212
R-free	0.23880
Structure solution method	SIR
Starting model (for MR)	7t5k
RMSD bond length	0.011
RMSD bond angle	1.136
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	2.719
High resolution limit [Å]	2.620	2.625
Rmerge	0.173
Rmeas	0.186
Rpim	0.067
Number of reflections	34399	3231
<I/σ(I)>	9.91	0.88
Completeness [%]	99.1	93.39
Redundancy	7.4	7.2
CC(1/2)	0.996	0.996

Crystallization Conditions

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