7UDP

Crystal structure of COQ8A-CA157 inhibitor complex in space group C2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033230
Spacegroup name	C 1 2 1
Unit cell lengths	151.210, 56.379, 48.684
Unit cell angles	90.00, 98.39, 90.00

Refinement procedure

Resolution	37.400 - 2.010
R-factor	0.2427
Rwork	0.240
R-free	0.27940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i35
Data reduction software	XDS (Mar 15, 2019)
Data scaling software	XSCALE (Feb 5, 2021)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.400	37.400	2.060
High resolution limit [Å]	2.010	8.970	2.010
Rmerge	0.034	0.025	1.560
Rmeas	0.037	0.028	1.687
Total number of observations	183425
Number of reflections	27346	332	1996
<I/σ(I)>	20.71	51.04	1.07
Completeness [%]	99.8	98.2	100
Redundancy	6.708	6	6.874
CC(1/2)	1.000	0.999	0.472

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	Crystals were grown in a MRC SD2 plate set by a STP Labtech Mosquito. Protein at 17.89 mg/ml (390 uM) and 500 uM CA157 were inc for 30 min at ambient temp prior to setting the plate. The droplet providing the crystal used for data collection and refinement was 200 nL of protein-CA157 solution and 25 nL reservoir, 0.65 M sodium succinate pH 7, 0.1M HEPPS buffer, pH 8.0.