9SPC

Recombinant human butyrylcholinesterase in complex with ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenyl-1H-1,3-benzodiazole-5-carboxylate

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	2017-07-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	I 4 2 2
Unit cell lengths	154.134, 154.134, 128.387
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.740 - 2.660
R-factor	0.1826
Rwork	0.180
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.002
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]	48.740	2.780
High resolution limit [Å]	2.660	2.660
Rmerge	0.165	1.122
Rmeas	0.170	1.158
Rpim	0.041	0.284
Number of reflections	22436	2694
<I/σ(I)>	11.77	2.42
Completeness [%]	99.7	97.61
Redundancy	16.9	16.1
CC(1/2)	0.997	0.749

Crystallization Conditions

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