6AID

Structural insights into the unique polylactate degrading mechanism of Thermobifida alba cutinase

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	2015-12-08
Detector	RAYONIX MX300HE
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	42.265, 68.860, 78.594
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.300
R-factor	0.13451
Rwork	0.133
R-free	0.16465
Structure solution method	MIR
RMSD bond length	0.030
RMSD bond angle	2.443
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.380
High resolution limit [Å]	1.300	1.300
Rmerge	0.121
Number of reflections	106239	17556
<I/σ(I)>	7.41	0.91
Completeness [%]	97.6	86.7
Redundancy	3.5	1.89
CC(1/2)	0.996	0.370

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	15-20% (w/v) PEG 3350, 0.2 M sodium acetate, 0.2M2 M calcium chloride, and 0.1 M sodium chloride, pH 8.0