8UZH

SUMO fused Trehalose Synthase (TreS) of Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2023-02-05
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 32 1 2
Unit cell lengths	156.877, 156.877, 138.436
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.690 - 2.800
R-factor	0.2492
Rwork	0.248
R-free	0.28980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.614
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.245	0.089	4.525
Rmeas	0.251	0.092	4.632
Rpim	0.054	0.021	0.987
Total number of observations	1154195
Number of reflections	53148	2766	2668
<I/σ(I)>	3
Completeness [%]	100.0	100	100
Redundancy	21.7	20.7	21.8
CC(1/2)	0.982	0.975	0.589

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.8 M Ammonium sulfate, 0.1 M Sodium Citrate pH 5.0