9F0M

Crystal structure of Ta_Cel5A E133Q Y200F 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	2021-04-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978565
Spacegroup name	P 21 21 21
Unit cell lengths	76.390, 85.420, 89.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.710 - 1.630
R-factor	0.1444
Rwork	0.143
R-free	0.17440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.919
Data reduction software	XDS (20210323)
Data scaling software	XSCALE (20210323)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.010	48.010	1.670
High resolution limit [Å]	1.630	7.290	1.630
Rmerge	0.113	0.041	0.981
Rmeas	0.118	0.042	1.021
Number of reflections	73367	929	5167
<I/σ(I)>	18.59	52.51	2.64
Completeness [%]	99.7	99.5	95.8
Redundancy	13.5
CC(1/2)	0.999	0.999	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	Reservoir solution: 0.1 M Tris pH 6.0, 1.3 M ammonium sulfate Drop: 2 ul of 465 uM protein mixed with 2 ul of reservoir solution, 0.2 ul cellohexaose 5 mM and 0.2 ul microseeds.