6UR1

Crystal structure of ChoE S38A mutant in complex with acetate and acetylthiocholine

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	P 1 21 1
Unit cell lengths	45.544, 81.564, 81.315
Unit cell angles	90.00, 100.01, 90.00

Refinement procedure

Resolution	44.890 - 1.420
R-factor	0.1654
Rwork	0.164
R-free	0.19390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uqv
RMSD bond length	0.015
RMSD bond angle	1.866
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.078	44.851	1.500
High resolution limit [Å]	1.420	4.490	1.420
Rmerge		0.019	0.529
Rmeas	0.044	0.023	0.633
Rpim	0.024	0.012	0.342
Total number of observations	365050	11481	51557
Number of reflections	106729	3451	15506
<I/σ(I)>	17	53.2	2.5
Completeness [%]	97.0	96.5	97
Redundancy	3.4	3.3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	277	15% PEG20000, 0.1 M MES, pH 6.5