8ZAF

Crystal structure of SkABA3 from Shimazuella kribbensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2023-09-02
Detector	RAYONIX MX300-HS
Wavelength(s)	0.9998
Spacegroup name	C 1 2 1
Unit cell lengths	220.216, 107.800, 81.529
Unit cell angles	90.00, 103.65, 90.00

Refinement procedure

Resolution	24.870 - 1.960
R-factor	0.1974
Rwork	0.196
R-free	0.22322
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8zad
RMSD bond length	0.011
RMSD bond angle	1.722
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.030
High resolution limit [Å]	1.960	4.220	1.960
Rmerge	0.041	0.022	0.588
Rmeas	0.048	0.027	0.695
Rpim	0.025	0.014	0.362
Total number of observations	470351
Number of reflections	130215	13371	12729
<I/σ(I)>	18.9
Completeness [%]	97.9	98.9	96.4
Redundancy	3.6	3.3	3.3
CC(1/2)	0.997	0.999	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.05 M Magnesium chloride, 0.1 M Bis-Tris pH 6.5, 1.4 M Ammonium sulfate