7UDQ

Crystal structure of COQ8A-CA157 inhibitor complex in space group P1

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	2019-12-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033149
Spacegroup name	P 1
Unit cell lengths	48.273, 54.859, 80.012
Unit cell angles	109.79, 94.62, 92.11

Refinement procedure

Resolution	38.720 - 1.900
R-factor	0.1935
Rwork	0.192
R-free	0.23870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i35
Data reduction software	XDS (20210205)
Data scaling software	autoPROC (1.0.5 (20210224))
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]	38.720	38.720	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.063	0.044	1.236
Rmeas	0.074	0.052	1.445
Total number of observations	211758
Number of reflections	58799	666	4301
<I/σ(I)>	9.45	24.36	1.11
Completeness [%]	97.0	97.2	96.1
Redundancy	3.601	3.65	3.717
CC(1/2)	0.997	0.996	0.473

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	Crystals were grown in a MRC SD2 plate set by a STP Labtech Mosquito. Protein at 17.89 mg/ml (390 uM) was incubated with 500 uM CA157 for 30 min at ambient temperature prior to setup. The drop producing this data set was 200 nL protein-CA157 solution was mixed with 300 nL of 0.6 M sodium succinate, pH 7