7R28

Crystal structure of Ta_Cel5A E133Q 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	2021-04-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	76.030, 85.100, 89.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.550 - 1.220
R-factor	0.1572
Rwork	0.157
R-free	0.16600
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]	42.550	42.550	1.260
High resolution limit [Å]	1.220	5.470	1.220
Rmerge	0.059	0.033	1.297
Rmeas	0.062	0.035	1.355
Total number of observations	2250559
Number of reflections	170353	2100	12107
<I/σ(I)>	20.41	66.22	1.72
Completeness [%]	99.8	99.2	96.9
Redundancy	13.211	12.717	12.055
CC(1/2)	1.000	0.999	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	Reservoir solution: 0.1M Tris pH7.0, 1.9M ammonium sulfate Drop: 2 ul of 465 uM enzyme mixed with 2 ul of reservoir solution and 0.2 ul of microseeds