5IVI

The alpha-esterase-7 carboxylesterase, E3, from the blowfly Lucilia cuprina: phosphorylated enzyme qFit multi-conformer model

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	42.000 - 1.530
R-factor	0.1995
Rwork	0.198
R-free	0.23590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fng
RMSD bond length	0.007
RMSD bond angle	1.038
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.000	1.560
High resolution limit [Å]	1.530	1.530
Rmerge	0.146	1.790
Number of reflections	89882
<I/σ(I)>	11.6
Completeness [%]	100.0
Redundancy	12.7

Crystallization Conditions

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