6ESJ

Human butyrylcholinesterase in complex with propidium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00442
Spacegroup name	P 21 21 21
Unit cell lengths	75.040, 79.220, 228.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.058 - 2.980
R-factor	0.22384786228
Rwork	0.221
R-free	0.29935
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dyw
RMSD bond length	0.004
RMSD bond angle	0.890
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.060	3.087
High resolution limit [Å]	2.979	2.979
Rmerge	0.092	0.567
Rmeas	0.109	0.660
Rpim	0.057	0.342
Number of reflections	27721	2638
<I/σ(I)>	10.83	2.01
Completeness [%]	96.7	93.55
Redundancy	3.5	3.5
CC(1/2)	0.995	0.728

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	0.2 M Ammonium Sulfate, 12% Polyethylene glycol 4000