8D8X

Crystal structure of ChoE in complex with acetate and thiocholine (crystal form 2)

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	2019-06-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97931
Spacegroup name	C 2 2 21
Unit cell lengths	82.339, 110.259, 84.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.200 - 1.360
R-factor	0.1599
Rwork	0.159
R-free	0.17910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uqv
RMSD bond length	0.016
RMSD bond angle	2.084
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]	65.973	46.158	1.430
High resolution limit [Å]	1.360	4.300	1.360
Rmerge		0.034	1.254
Rmeas	0.083	0.036	1.303
Rpim	0.023	0.010	0.350
Total number of observations	1082293	32570	161039
Number of reflections	82313	2771	11924
<I/σ(I)>	18.5	58.7	2.3
Completeness [%]	99.9	99.4	99.9
Redundancy	13.1	11.8	13.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	277	25% PEG 8000, 0.1M MES pH 6.5