8D91

Crystal structure of ChoE in complex with acetate and tetraethylammonium (TEA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97930
Spacegroup name	P 1 21 1
Unit cell lengths	45.653, 81.850, 81.311
Unit cell angles	90.00, 99.61, 90.00

Refinement procedure

Resolution	40.120 - 1.490
R-factor	0.1986
Rwork	0.197
R-free	0.22220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uqv
RMSD bond length	0.016
RMSD bond angle	2.133
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.170	40.925	1.570
High resolution limit [Å]	1.490	4.710	1.490
Rmerge		0.020	0.365
Rmeas	0.043	0.024	0.469
Rpim	0.023	0.013	0.289
Total number of observations	288016	10250	28368
Number of reflections	90356	3062	11386
<I/σ(I)>	15.7	44.4	2.2
Completeness [%]	94.2	97.9	81.3
Redundancy	3.2	3.3	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		277	16% PEG 6000, 0.01M tri-sodium citrate