7R2D

Crystal structure of TaCel5A E133A variant in complex with cellopentaose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	75.200, 84.940, 89.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.470 - 1.610
R-factor	0.1526
Rwork	0.151
R-free	0.18570
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]	42.470	42.470	1.650
High resolution limit [Å]	1.610	7.210	1.610
Rmerge	0.118	0.043	1.449
Rmeas	0.123	0.044	1.516
Total number of observations	988515
Number of reflections	73962	935	5136
<I/σ(I)>	13.39	38.11	1.79
Completeness [%]	99.6	99.6	95
Redundancy	13.365	12.291	11.442
CC(1/2)	0.999	0.999	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	Reservoir solution: 0.1M Tris pH8.0, 1.9M ammonium sulfate Drop: 2 ul of 430 uM enzyme, 2 ul of reservoir solution, 0.2 ul of microseeds, 0.2 ul of 10 mM cellopentaose