6UQX

Crystal structure of ChoE in complex with propionylthiocholine

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	2018-11-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97931
Spacegroup name	P 1 21 1
Unit cell lengths	45.599, 81.489, 81.373
Unit cell angles	90.00, 100.11, 90.00

Refinement procedure

Resolution	40.090 - 1.850
R-factor	0.1935
Rwork	0.191
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uqv
RMSD bond length	0.016
RMSD bond angle	1.790
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]	80.108	44.890	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge		0.052	0.966
Rmeas	0.162	0.057	1.045
Rpim	0.062	0.022	0.395
Total number of observations	338188	10642	49627
Number of reflections	49649	1614	7199
<I/σ(I)>	9.3	24.7	2.1
Completeness [%]	99.2	98.8	99.2
Redundancy	6.8	6.6	6.9

Crystallization Conditions

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