7R29

Crystal structure of TaCel5A E133Q Y200F variant with covalently linked cellotriose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	P 21 21 21
Unit cell lengths	76.200, 85.290, 89.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.700 - 1.280
R-factor	0.1515
Rwork	0.151
R-free	0.16860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gzj
Data reduction software	XDS (20210323)
Data scaling software	XSCALE (20210323)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.700	44.700	1.310
High resolution limit [Å]	1.280	5.720	1.280
Rmerge	0.086	0.035	1.915
Rmeas	0.090	0.036	2.001
Total number of observations	1938511
Number of reflections	148849	1854	9676
<I/σ(I)>	16.14	48.4	1.45
Completeness [%]	99.0	99.5	87.6
Redundancy	13.023	12.24	11.465
CC(1/2)	0.999	0.999	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	Reservoir solution: 0.1 M Tris pH6.0, 1.3 M ammonium sulfate Drop: 2 ul of protein solution mixed with 2 ul of reservoir solution and 0.2 ul microseeds Protein solution: 465 uM enzyme, 5 mM 2-chloro-4-nitrophenyl-cellotriose