3BF8

1.1 resolution structure of ybfF, a new esterase from Escherichia coli: a unique substrate-binding crevice generated by domain arrangement

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 6C1
Synchrotron site	PAL/PLS
Beamline	6C1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-05-15
Detector	ADSC QUANTUM 210
Wavelength(s)	1.20
Spacegroup name	P 21 21 21
Unit cell lengths	66.216, 91.061, 93.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.110 - 1.680
R-factor	0.216
Rwork	0.216
R-free	0.24000
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	1.180
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.740
High resolution limit [Å]	1.680	1.680
Number of reflections	123112
<I/σ(I)>		12.2
Completeness [%]	99.4	97.7
Redundancy	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	1.6M sodium malonate, pH7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291.0K