4ESS

Crystal Structure of E6D/L155R variant of de novo designed serine hydrolase OSH55, Northeast Structural Genomics Consortium (NESG) Target OR187

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	2012-04-05
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	114.698, 46.074, 30.179
Unit cell angles	90.00, 102.84, 90.00

Refinement procedure

Resolution	29.425 - 1.997
R-factor	0.2034
Rwork	0.201
R-free	0.26290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v45
RMSD bond length	0.007
RMSD bond angle	1.142
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX (dev_988)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	1.997
Rmerge	0.070
Number of reflections	10472
<I/σ(I)>	6.1
Completeness [%]	100.0
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	microbatch under oil	6.5	293	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5). Reservoir solution:0.1M MES, 25% PEG8K, microbatch under oil, temperature 293KK