7R2A

Crystal structure of Ta_Cel5A Y200F variant, apoform

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	76.040, 84.780, 89.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.780 - 1.300
R-factor	0.1534
Rwork	0.153
R-free	0.16680
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]	47.780	47.780	1.340
High resolution limit [Å]	1.300	5.820	1.300
Rmerge	0.086	0.047	1.770
Rmeas	0.090	0.050	1.854
Total number of observations	1719356
Number of reflections	139574	1740	9000
<I/σ(I)>	14.36	40.93	1.49
Completeness [%]	99.0	99.5	87.2
Redundancy	12.319	10.819	11.34
CC(1/2)	0.999	0.999	0.633

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Reservoir solution: 0.1M Tris pH6.5, 1.6M ammonium sulfate Drop: 2 ul of 430 uM enzyme mixed with 2 ul of reservoir solution, 0.2 ul of microseeds