9I5Q

Recombinant human butyrylcholinesterase in complex with 2-(cyclohexylmethyl)-5-(2,4-difluorophenoxy)-N-(2-(3-(methoxymethyl)piperidin-1-yl)ethyl)-2H-indazole-6-carboxamide

This is a non-PDB format compatible entry.

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	2023-07-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.8731
Spacegroup name	I 4 2 2
Unit cell lengths	155.391, 155.391, 126.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.510 - 2.360
R-factor	0.1841
Rwork	0.182
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.998
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]	41.510	2.440
High resolution limit [Å]	2.360	2.360
Rmerge	0.111	1.282
Rmeas	0.118	1.366
Rpim	0.039	0.457
Number of reflections	31344	2803
<I/σ(I)>	10.98	1.18
Completeness [%]	97.9
Redundancy	8.4
CC(1/2)	0.999	0.471

Crystallization Conditions

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