4N3P

Crystal Structure of De Novo designed Serine Hydrolase OSH18, Northeast Structural Genomics Consortium (NESG) Target OR396

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	2013-09-17
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979
Spacegroup name	P 43
Unit cell lengths	73.119, 73.119, 163.975
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.736 - 2.501
R-factor	0.1911
Rwork	0.188
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rf6
RMSD bond length	0.008
RMSD bond angle	1.205
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX (dev_1269)

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.500
Rmerge	0.052
Number of reflections	58285
<I/σ(I)>	14.6
Completeness [%]	99.3
Redundancy	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microbatch Under Oil	4.6	277	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5). Reservoir solution: NaAcetate - 0.1M, PEG 3350 - 16%, Microbatch Under Oil, temperature 277K