8D8Y

Crystal structure of ChoE N147A mutant in complex with 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	45.632, 81.786, 81.258
Unit cell angles	90.00, 99.83, 90.00

Refinement procedure

Resolution	45.000 - 1.540
R-factor	0.1551
Rwork	0.154
R-free	0.18560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uqv
RMSD bond length	0.012
RMSD bond angle	1.813
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]	80.064	44.962	1.620
High resolution limit [Å]	1.540	4.870	1.540
Rmerge		0.026	0.492
Rmeas	0.054	0.031	0.602
Rpim	0.029	0.016	0.341
Total number of observations	281950	9380	30791
Number of reflections	83290	2761	10329
<I/σ(I)>	14.5	37.8	2.4
Completeness [%]	96.0	97.8	81.8
Redundancy	3.4	3.4	3

Crystallization Conditions

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