4GVV

Crystal Structure of de novo design serine hydrolase OSH55.27, Northeast Structural Genomics Consortium (NESG) Target OR246

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	2012-06-27
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	71.634, 30.030, 128.868
Unit cell angles	90.00, 91.33, 90.00

Refinement procedure

Resolution	29.630 - 2.895
R-factor	0.191
Rwork	0.186
R-free	0.28500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ess
RMSD bond length	0.009
RMSD bond angle	1.169
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX (dev_988)

Data quality characteristics

	Overall
Low resolution limit [Å]	29.630
High resolution limit [Å]	2.900
Rmerge	0.178
Number of reflections	12812
<I/σ(I)>	8.8
Completeness [%]	100.0
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5		Protein solution 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5), VAPOR DIFFUSION, HANGING DROP