3UAK

Crystal Structure of De Novo designed cysteine esterase ECH14, Northeast Structural Genomics Consortium Target OR54

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	2011-04-27
Detector	MAR CCD 165 mm
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	67.645, 81.814, 159.714
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.964 - 3.232
R-factor	0.2179
Rwork	0.210
R-free	0.28680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1toi
RMSD bond length	0.009
RMSD bond angle	1.204
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	3.200
Rmerge	0.122
Number of reflections	26157
<I/σ(I)>	8.9
Completeness [%]	84.8
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution:0.2M MgCl2, 0.1M Bis-Tris, 25% PEG3350, sitting drop, temperature 277K, VAPOR DIFFUSION, SITTING DROP