9I5O

Recombinant human butyrylcholinesterase in complex with 1-(cyclohexylmethyl)-5-(2,4-difluorobenzyl)-N-(2-(dimethylamino)ethyl)-1H-indazole-6-carboxamide

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	2024-09-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 4 2 2
Unit cell lengths	154.484, 154.484, 127.527
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.170 - 2.660
R-factor	0.1942
Rwork	0.192
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.065
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]	49.170	2.780
High resolution limit [Å]	2.660	2.660
Rmerge	0.231	0.862
Rmeas	0.247	0.916
Rpim	0.082	0.295
Number of reflections	21986	2739
<I/σ(I)>	8.02	2.48
Completeness [%]	97.2
Redundancy	8.3
CC(1/2)	0.992	0.455

Crystallization Conditions

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