4F2V

Crystal Structure of de novo designed serine hydrolase, Northeast Structural Genomics Consortium (NESG) Target OR165

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	2012-05-01
Detector	MAR CCD 165 mm
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	51.447, 83.591, 126.617
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.663 - 2.493
R-factor	0.183
Rwork	0.179
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bq2
RMSD bond length	0.009
RMSD bond angle	1.257
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BALBES
Refinement software	PHENIX (dev_988)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.500
Rmerge	0.114
Number of reflections	19218
<I/σ(I)>	16.8
Completeness [%]	97.4
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5), Reservoir solution:20% PEG 4000, 0.5% Dodecyl D-maltoside, 0.2M MgCl2, 0.1M TRIS, VAPOR DIFFUSION, SITTING DROP, temperature 277K