9LHU

Crystal structure of an agose isomerase mutant 5 (TsT4Ease M5) from Thermotogota bacterium with Zn

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	66.784, 85.533, 108.516
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.880 - 2.430
R-factor	0.2204
Rwork	0.218
R-free	0.25860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.592
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21_5207: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	108.520	2.490
High resolution limit [Å]	2.430	2.430
Rmerge	0.109	1.789
Rmeas	0.112	1.848
Rpim	0.025	0.458
Total number of observations	475776	27751
Number of reflections	24120	1739
<I/σ(I)>	12.9	2.3
Completeness [%]	100.0
Redundancy	19.7	16
CC(1/2)	0.996	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.05 M MOPSO, 0.05 M Bis-tris, pH 6.5, 0.005 M Sodium chromate tetrahydrate, 0.005 M Sodium molybdate dihydrate, 0.005 M Sodium tungstate dihydrate, 0.005 M Sodium orthovanadate, 25% w/v PEG 4000, 40% w/v 1,2,6-Hexanetriol