8D8Z

Crystal structure of ChoE N147A mutant in complex with thiocholine and chloride

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	2019-08-08
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97931
Spacegroup name	P 1 21 1
Unit cell lengths	45.673, 81.800, 81.099
Unit cell angles	90.00, 99.58, 90.00

Refinement procedure

Resolution	35.950 - 1.380
R-factor	0.1694
Rwork	0.168
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uqv
RMSD bond length	0.013
RMSD bond angle	1.795
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]	79.968	81.800	1.450
High resolution limit [Å]	1.380	4.360	1.380
Rmerge		0.017	0.589
Rmeas	0.043	0.021	0.699
Rpim	0.023	0.011	0.371
Total number of observations	375233	12970	57055
Number of reflections	110159	3798	16648
<I/σ(I)>	16.6	59.2	2
Completeness [%]	91.6	97	95.2
Redundancy	3.4	3.4	3.4

Crystallization Conditions

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