3U19

CRYSTAL STRUCTURE OF ACYLENZYME INTERMEDIATE OF DE NOVO DESIGNED CYSTEINE ESTERASE ECH13, Northeast Structural Genomics Consortium Target OR51

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-19
Detector	ADSC QUANTUM 4
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	87.994, 61.745, 59.384
Unit cell angles	90.00, 128.95, 90.00

Refinement procedure

Resolution	23.091 - 2.000
R-factor	0.1785
Rwork	0.177
R-free	0.21180
Structure solution method	MIR
Starting model (for MR)	1q92
RMSD bond length	0.007
RMSD bond angle	1.060
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.046	0.182
Number of reflections	16356
<I/σ(I)>	30.9	4.1
Completeness [%]	97.3	78.7
Redundancy	3.8	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: 0.2M NH4F, 20% PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 277KK