9RZP

Recombinant human butyrylcholinesterase in complex with 2-(3-(1H-indol-3-yl)propyl)-1,2,3,4-tetrahydroisoquinoline

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 4 2 2
Unit cell lengths	153.543, 153.543, 126.579
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.830 - 2.390
R-factor	0.196
Rwork	0.193
R-free	0.25410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.963
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.830	2.470
High resolution limit [Å]	2.390	2.390
Rmerge	0.105	1.417
Rmeas	0.113	1.525
Rpim	0.040	0.546
Number of reflections	29589	2829
<I/σ(I)>	11.58	1.17
Completeness [%]	97.0
Redundancy	7.4
CC(1/2)	0.998	0.519

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Ammonium sulfate