3U13

Crystal Structure of de Novo design of cystein esterase ECH13 at the resolution 1.6A, Northeast Structural Genomics Consortium Target OR51

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-12
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97918
Spacegroup name	P 43 21 2
Unit cell lengths	73.436, 73.436, 105.083
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.039 - 1.600
R-factor	0.1808
Rwork	0.180
R-free	0.19280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q92
RMSD bond length	0.008
RMSD bond angle	1.214
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.050	0.539
Number of reflections	72527
<I/σ(I)>	48.7	4.1
Completeness [%]	100.0	100
Redundancy	9.6	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution:0.1M NaHPO4, 0.1M MES, PEG 20K 12%, VAPOR DIFFUSION, SITTING DROP, temperature 277KK