1SU1

Structural and biochemical characterization of Yfce, a phosphoesterase from E. coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 5ID-B
Synchrotron site	APS
Beamline	5ID-B
Temperature [K]	170
Detector technology	CCD
Collection date	2003-10-05
Detector	MARRESEARCH
Wavelength(s)	0.979438
Spacegroup name	P 31
Unit cell lengths	71.020, 71.020, 173.680
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.250
R-factor	0.213
Rwork	0.213
R-free	0.25200
Structure solution method	SIRAS
RMSD bond length	0.007
RMSD bond angle	1.500
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SOLVE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.095	0.294
Number of reflections	48352
<I/σ(I)>	5.9	2.5
Completeness [%]	100.0	100
Redundancy	5.7	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	drop: 50 mM sodium Cacodylate pH 6.5, 5 mM Hepes pH 7.5, 0.1 M Ammonium sulfate, 10% PEG 4000, 0.25 M NaCl, 1 mM BME, 5 mg/ml protein; well: 0.1 M sodium Cacodylate pH 6.5, 0.2 M Ammonium sulfate, 20% PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 298K