4FTW

Crystal structure of a carboxyl esterase N110C/L145H at 2.3 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	112.382, 112.382, 47.569
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.663 - 2.300
R-factor	0.2416
Rwork	0.239
R-free	0.29910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fhz
RMSD bond length	0.007
RMSD bond angle	1.219
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (MR)
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	3.120	2.380
High resolution limit [Å]	2.300	2.900	2.300
Rmerge	0.088
Number of reflections	15208
<I/σ(I)>	20.538
Completeness [%]	97.4	100	100
Redundancy	9.8	10.3	10.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	1.3M Na-tartrate, 34.5mM CYMAL-3, 0.1M pipes , pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K