4ETK

Crystal Structure of E6A/L130D/A155H variant of de novo designed serine hydrolase, Northeast Structural Genomics Consortium (NESG) Target OR186

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-08
Detector	MAR CCD 165 mm
Wavelength(s)	0.97906
Spacegroup name	P 21 21 2
Unit cell lengths	78.196, 133.661, 29.937
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.709 - 2.700
R-factor	0.188
Rwork	0.188
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v45
RMSD bond length	0.007
RMSD bond angle	1.076
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.080
Rmerge	0.102
Number of reflections	11430
<I/σ(I)>	5.1
Completeness [%]	85.4
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	293	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5), Reservoir solution: 0.2M Mg-acetate, 20% PEG 3350, microbatch under oil, temperature 293KK