8XPE

Crystal structure of Tris-bound TsaBgl (DATA III)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9794
Spacegroup name	P 21 21 21
Unit cell lengths	64.939, 70.815, 98.993
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.500 - 1.950
R-factor	0.1419
Rwork	0.140
R-free	0.17750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.920
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.980
High resolution limit [Å]	1.950	1.950
Number of reflections	33497	1627
<I/σ(I)>	14.92
Completeness [%]	97.7
Redundancy	6.3
CC(1/2)	0.981	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	Tris-HCl, PEG 4000, MgCl2