9I5P

Recombinant human butyrylcholinesterase in complex with 1-(isobutylmethyl)-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 MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-12
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	I 4 2 2
Unit cell lengths	154.080, 154.080, 127.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.630 - 2.750
R-factor	0.1874
Rwork	0.185
R-free	0.22880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.020
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]	47.630	2.900
High resolution limit [Å]	2.750	2.750
Rmerge	0.172	1.422
Rmeas	0.182	1.506
Rpim	0.060	0.487
Number of reflections	20122	2848
<I/σ(I)>	9.23	1.47
Completeness [%]	99.5
Redundancy	9.1
CC(1/2)	0.996	0.585

Crystallization Conditions

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