6RUA

Structure of recombinant human butyrylcholinesterase in complex with a coumarin-based fluorescent probe linked to sulfonamide type inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-18
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.8726
Spacegroup name	P 21 21 21
Unit cell lengths	76.290, 80.200, 231.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.927 - 2.750
R-factor	0.1826
Rwork	0.181
R-free	0.23690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.006
RMSD bond angle	0.793
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((dev_3139: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.930	2.848
High resolution limit [Å]	2.750	2.750
Rmerge	0.096	0.697
Number of reflections	37475	3702
<I/σ(I)>	12.71	2.27
Completeness [%]	99.1	99.87
Redundancy	5.2	5.5
CC(1/2)	0.997	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	0.2 M ammonium acetate 12% PEG 4000 pH 7.4