5IVK

The alpha-esterase-7 carboxylesterase, E3, from the blowfly Lucilia cuprina: phosphorylated-enzyme ensemble refinement

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	2010-05-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.8266
Spacegroup name	C 2 2 21
Unit cell lengths	51.816, 101.254, 225.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.010 - 1.530
R-factor	0.183
Rwork	0.181
R-free	0.22000
RMSD bond length	0.013
RMSD bond angle	1.332
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.000	1.560
High resolution limit [Å]	1.530	1.530
Rmerge		1.790
Number of reflections	89882
<I/σ(I)>	11.6	1.4
Completeness [%]	100.0	100
Redundancy	12.7	12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	100mM sodium acetate pH 4.5, PEG 2K MME