6EQP

Human butyrylcholinesterase in complex with ethopropazine

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	CCD
Collection date	2012-12-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87260
Spacegroup name	I 4 2 2
Unit cell lengths	155.230, 155.230, 135.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.882 - 2.349
R-factor	0.189105463189
Rwork	0.188
R-free	0.23723
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.003
RMSD bond angle	0.702
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.890	2.433
High resolution limit [Å]	2.349	2.349
Rmerge	0.075	0.883
Rmeas	0.082	0.960
Rpim	0.032	0.370
Number of reflections	34489	3379
<I/σ(I)>	19.16	2.26
Completeness [%]	99.5	98.57
Redundancy	6.6	6.6
CC(1/2)	0.999	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 MES BUFFER, 2.1 M AMMONIUM SULFATE