6UQV

Crystal structure of ChoE, a bacterial acetylcholinesterase from Pseudomonas aeruginosa

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	C 2 2 21
Unit cell lengths	82.157, 109.673, 84.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.110 - 1.350
R-factor	0.1547
Rwork	0.154
R-free	0.17660
Structure solution method	SAD
RMSD bond length	0.017
RMSD bond angle	2.008
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	SHELXD
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.754	51.828	1.420
High resolution limit [Å]	1.350	4.270	1.350
Rmerge		0.026	0.800
Rmeas	0.055	0.028	0.883
Rpim	0.021	0.011	0.364
Total number of observations	526567	17427	66425
Number of reflections	82957	2811	11819
<I/σ(I)>	17.2	52.9	2.2
Completeness [%]	99.5	99.5	98
Redundancy	6.3	6.2	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	277	25% PEG8000, 0.1 M MES, pH 6.5