3BF7

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	2007-06-28
Detector	ADSC QUANTUM 210
Wavelength(s)	0.99187
Spacegroup name	P 21 21 21
Unit cell lengths	66.090, 90.712, 92.884
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.450 - 1.100
R-factor	0.201
Rwork	0.201
R-free	0.21200
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	1.240
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	1.140
High resolution limit [Å]	1.100	1.100
Number of reflections	212392
<I/σ(I)>		2.6
Completeness [%]	94.1	88.5
Redundancy	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	60% Tacsimate, pH7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291.0K