4KYB

Crystal Structure of de novo designed serine hydrolase OSH55.14_E3, Northeast Structural Genomics Consortium Target OR342

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	2013-01-22
Detector	MAR CCD 165 mm
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	30.054, 76.401, 132.584
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.310 - 2.909
R-factor	0.206
Rwork	0.201
R-free	0.30100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ess
RMSD bond length	0.009
RMSD bond angle	2.143
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX (dev_1269)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.900
Rmerge	0.129
Number of reflections	6944
<I/σ(I)>	10.9
Completeness [%]	96.0
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution:0.1 M Potassium phosphate-monobasic (KH2PO4) 0.1 M HEPES, PEG 8000 40% (w/v) , VAPOR DIFFUSION, HANGING DROP, temperature 277K