8AI7

Structure of carbamoylated human butyrylcholinesterase upon reaction with 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-1H-indol-7-yl N,N-dimethylcarbamate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8856
Spacegroup name	I 4 2 2
Unit cell lengths	154.455, 154.455, 128.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.340 - 2.130
R-factor	0.179
Rwork	0.177
R-free	0.21770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.008
RMSD bond angle	0.871
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.340	2.210
High resolution limit [Å]	2.130	2.130
Rmerge	0.089	1.659
Rmeas	0.097	1.794
Rpim	0.036	0.666
Number of reflections	42424	4165
<I/σ(I)>	10.97	1.12
Completeness [%]	98.2	97.55
Redundancy	6.8	6.9
CC(1/2)	0.997	0.485

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Ammonium Sulfate