4JXI

Directed evolution and rational design of a de novo designed esterase toward improved catalysis. Northeast Structural Genomics Consortium (NESG) Target OR184

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-05
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97942
Spacegroup name	P 21 21 21
Unit cell lengths	63.201, 90.122, 137.349
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.820 - 2.290
R-factor	0.1686
Rwork	0.165
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u10
RMSD bond length	0.008
RMSD bond angle	1.080
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BALBES
Refinement software	PHENIX (dev_1269)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.230
Rmerge	0.124
Number of reflections	38878
<I/σ(I)>	18.8
Completeness [%]	100.0
Redundancy	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	microbatch under oil	6	277	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution:Potassium Bromide 0.1M,mMES 0.1M, PEG4000 40% (w/v), microbatch under oil, temperature 277K