7ZPB

Structure of hemiacetylated human butyrylcholinesterase upon reaction with 8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976253
Spacegroup name	I 4 2 2
Unit cell lengths	154.244, 154.244, 128.113
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	109.070 - 2.310
R-factor	0.1791
Rwork	0.177
R-free	0.21720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qaa
RMSD bond length	0.008
RMSD bond angle	0.971
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	109.100	2.393
High resolution limit [Å]	2.310	2.310
Rmerge	0.079	0.859
Rmeas	0.084	0.915
Rpim	0.028	0.307
Number of reflections	34171	3358
<I/σ(I)>	15.78	2.37
Completeness [%]	99.8	99.94
Redundancy	8.6	8.9
CC(1/2)	0.999	0.752

Crystallization Conditions

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