6EZ2

Human butyrylcholinesterase carbamylated.

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	2015-10-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	76.010, 79.940, 231.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.970 - 2.700
R-factor	0.1867
Rwork	0.186
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4aqd
RMSD bond length	0.007
RMSD bond angle	1.159
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.970	2.797
High resolution limit [Å]	2.700	2.700
Rmerge	0.025	0.240
Rmeas	0.036	0.340
Rpim	0.025	0.240
Number of reflections	39535	3744
<I/σ(I)>	15.27	2.69
Completeness [%]	99.3	96.42
Redundancy	2	2
CC(1/2)	0.999	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	298	100 mM ammonium acetate, pH 7.40, 13% polyethylene glycol 3350