3U1O

THREE DIMENSIONAL STRUCTURE OF DE NOVO DESIGNED CYSTEINE ESTERASE ECH19, Northeast Structural Genomics Consortium Target OR49

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	2011-06-22
Detector	MAR CCD 165 mm
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	109.135, 129.200, 72.178
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.027 - 2.494
R-factor	0.2043
Rwork	0.201
R-free	0.26160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2uvj
RMSD bond length	0.008
RMSD bond angle	1.179
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.494	2.500
Rmerge	0.141	0.457
Number of reflections	36229
<I/σ(I)>	11	2.8
Completeness [%]	100.0	100
Redundancy	4.9	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	macro batch under oil	7	277	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: Lithium sulfate monohydrate (Li2So4*H2O) - 0.1M, Bis-Tris propane - 0.1M, PEG 20000 24% (w/v), macro batch under oil, temperature 277K