4FHZ

Crystal structure of a carboxyl esterase at 2.0 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	2010-10-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 32 2 1
Unit cell lengths	72.042, 72.042, 113.583
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.336 - 2.010
R-factor	0.1616
Rwork	0.159
R-free	0.21500
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.920
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXS
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.090
Number of reflections	23109
<I/σ(I)>	18.128
Completeness [%]	99.3	94.6	100
Redundancy	8.4	6.9	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	3M sodium chloride, citric acid,1% PEG3350, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K