6UQY

Crystal structure of ChoE H288N 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	2019-08-08
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97931
Spacegroup name	P 1 21 1
Unit cell lengths	45.635, 81.480, 81.539
Unit cell angles	90.00, 100.16, 90.00

Refinement procedure

Resolution	36.570 - 1.570
R-factor	0.155
Rwork	0.154
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uqv
RMSD bond length	0.014
RMSD bond angle	1.720
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]	80.260	81.480	1.650
High resolution limit [Å]	1.570	4.960	1.570
Rmerge		0.025	0.840
Rmeas	0.067	0.027	0.911
Rpim	0.025	0.010	0.348
Total number of observations	538220	17017	77703
Number of reflections	79982	2627	11661
<I/σ(I)>	16.9	55.1	2.2
Completeness [%]	97.7	98.3	98.2
Redundancy	6.7	6.5	6.7

Crystallization Conditions

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