6EWK

T. californica AChE in complex with a 3-hydroxy-2-pyridine aldoxime.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2015-09-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 31 2 1
Unit cell lengths	111.520, 111.520, 136.640
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.120 - 2.220
R-factor	0.1785
Rwork	0.177
R-free	0.21980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.185
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]	29.120	2.299
High resolution limit [Å]	2.220	2.220
Rmerge	0.106	0.568
Rmeas	0.124	0.665
Rpim	0.062	0.337
Number of reflections	48656	4819
<I/σ(I)>	9.14	2.1
Completeness [%]	99.1	99.32
Redundancy	3.7	3.7
CC(1/2)	0.994	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	299	Polyethylen glycol 200 36 % MES 100 mM pH 5.4