3VIS

Crystal structure of cutinase Est119 from Thermobifida alba AHK119

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-24
Detector	RAYONIX MX225HE
Wavelength(s)	0.9
Spacegroup name	C 1 2 1
Unit cell lengths	100.989, 88.732, 71.794
Unit cell angles	90.00, 133.03, 90.00

Refinement procedure

Resolution	56.750 - 1.760
R-factor	0.15237
Rwork	0.150
R-free	0.19615
Structure solution method	SAD+MR
RMSD bond length	0.028
RMSD bond angle	2.174
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.6.0081)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.800	1.820
High resolution limit [Å]	1.760	1.760
Rmerge	0.099
Number of reflections	41770
Completeness [%]	96.9	98
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	25% (w/v) PEG 1000, 0.2M sodium chloride, 0.1M sodium potassium phosphate, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K