6A6O

Crystal structure of acetyl ester-xyloside bifunctional hydrolase from Caldicellulosiruptor lactoaceticus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-31
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97852
Spacegroup name	P 43 21 2
Unit cell lengths	68.180, 68.180, 140.173
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.721 - 1.800
R-factor	0.1667
Rwork	0.165
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hxk
RMSD bond length	0.006
RMSD bond angle	0.822
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.084	0.069	0.470
Rmeas	0.086	0.070	0.480
Rpim	0.017	0.015	0.094
Number of reflections	31576	3431	3086
<I/σ(I)>	6.7
Completeness [%]	100.0	99.9	100
Redundancy	25.3	23.4	25.5
CC(1/2)		0.999	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.8 M potassium phosphate