4FLE

Crystal structure of the esterase YqiA (YE3661) from Yersinia enterocolitica, Northeast Structural Genomics Consortium Target YeR85

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-08
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97911
Spacegroup name	P 21 21 2
Unit cell lengths	55.056, 79.543, 46.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.060 - 2.100
R-factor	0.194
Rwork	0.194
R-free	0.24900
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXS
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.060	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.067	0.207
Number of reflections	22631
<I/σ(I)>	31.5	7.35
Completeness [%]	99.0	92.2
Redundancy	6.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	microbatch underoil	8	277	Protein solution: 10 mM Tris (pH 7.5), 100 mM sodium chloride, and 5 mM DTT. Crystillization solution: 100 mM Tris (pH 8), 24% PEG 20K, and 100 mM Mg(NO3)2:6H2O. , microbatch underoil, temperature 277K