6XTA

Recombinant human butyrylcholinesterase in complex with (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97856
Spacegroup name	I 4 2 2
Unit cell lengths	154.040, 154.040, 127.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.220 - 2.500
Rwork	0.209
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.009
RMSD bond angle	1.096
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.220	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.163	3.048
Rmeas	0.167	3.105
Rpim	0.032	0.592
Number of reflections	26886	2645
<I/σ(I)>	15.64	1.52
Completeness [%]	99.9	99.89
Redundancy	26.5	27.3
CC(1/2)	0.999	0.605

Crystallization Conditions

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