9RZO

Recombinant human butyrylcholinesterase in complex with 3-(1H-indol-3-yl)-N-methyl-N-phenethylpropan-1-amine

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9789
Spacegroup name	I 4 2 2
Unit cell lengths	154.545, 154.545, 127.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.640 - 2.500
R-factor	0.1769
Rwork	0.175
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.900
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.640	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.236	1.955
Rmeas	0.241	1.994
Rpim	0.046	0.384
Number of reflections	26981	2647
<I/σ(I)>	11.01	2.11
Completeness [%]	100.0	99.7
Redundancy	27.2
CC(1/2)	0.998	0.920

Crystallization Conditions

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