6UQW

Crystal structure of ChoE in complex with acetate and thiocholine

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	45.810, 81.760, 81.360
Unit cell angles	90.00, 99.80, 90.00

Refinement procedure

Resolution	42.590 - 1.650
R-factor	0.187
Rwork	0.185
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uqv
RMSD bond length	0.012
RMSD bond angle	1.529
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]	80.173	42.553	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge		0.042	0.459
Rmeas	0.123	0.050	0.550
Rpim	0.067	0.027	0.299
Total number of observations	220070	7190	32265
Number of reflections	68456	2239	10091
<I/σ(I)>	7.6	16.2	2.5
Completeness [%]	96.5	96.6	97.9
Redundancy	3.2	3.2	3.2

Crystallization Conditions

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