5LUK

Structure of a double variant of cutinase 2 from Thermobifida cellulosilytica

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9777
Spacegroup name	P 21 21 21
Unit cell lengths	40.595, 50.512, 105.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.886 - 1.450
R-factor	0.1452
Rwork	0.144
R-free	0.16380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jfr
RMSD bond length	0.006
RMSD bond angle	0.943
Data reduction software	XDS
Data scaling software	XDS
Refinement software	PHENIX (1.8.4-1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.900	1.500
High resolution limit [Å]	1.450	1.450
Rmerge	0.077	0.226
Number of reflections	38429
<I/σ(I)>	17.8	5
Completeness [%]	98.0	83
Redundancy	8	4.4
CC(1/2)	0.997	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	1.1 M Sodium malonate pH 7.0, 0.1 M HEPES pH 7.0, and 0.5% v/v Jeffamine ED-2001 pH 7.0