4ETJ

Crystal Structure of E6H variant of de novo designed serine hydrolase OSH55, Northeast Structural Genomics Consortium (NESG) Target OR185

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	2012-03-21
Detector	MAR CCD 165 mm
Wavelength(s)	0.97925
Spacegroup name	P 43 21 2
Unit cell lengths	65.930, 65.930, 89.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.958 - 2.203
R-factor	0.1849
Rwork	0.183
R-free	0.22570
Structure solution method	MIR
Starting model (for MR)	3v45
RMSD bond length	0.008
RMSD bond angle	1.085
Refinement software	PHENIX (dev_988)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.200
Rmerge	0.090
Number of reflections	19058
<I/σ(I)>	57.6
Completeness [%]	100.0
Redundancy	14.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7	293	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5), Reservoir solution: 0.1M MgCl2, 0.1M Bis-Tris, 80% PEG400, microbatch under oil, temperature 293KK