4FNM

The alpha-esterase-7 carboxylesterase, E3, from the blowfly Lucilia cuprina

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
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	50.650, 102.740, 226.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.465 - 1.804
R-factor	0.1713
Rwork	0.170
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4FG5
RMSD bond length	0.006
RMSD bond angle	1.037
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.800
Rmerge	0.109
Number of reflections	54477
<I/σ(I)>	15.55
Completeness [%]	99.1
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.5	298	100mM PEGMME 2K pH 4.5, VAPOR DIFFUSION, temperature 298K