8ZAG

Crystal structure of SkABA3 from Shimazuella kribbensis in complex with PPi

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	2023-09-30
Detector	RAYONIX MX300-HS
Wavelength(s)	0.9998
Spacegroup name	C 1 2 1
Unit cell lengths	86.249, 64.607, 70.955
Unit cell angles	90.00, 108.93, 90.00

Refinement procedure

Resolution	23.280 - 1.600
R-factor	0.18349
Rwork	0.181
R-free	0.22388
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8zaf
RMSD bond length	0.013
RMSD bond angle	1.954
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	1.660
High resolution limit [Å]	1.600	3.440	1.600
Rmerge	0.026	0.024	0.097
Rmeas	0.029	0.027	0.110
Rpim	0.013	0.012	0.051
Total number of observations	222383
Number of reflections	48426	4857	4858
<I/σ(I)>	18.6
Completeness [%]	99.4	97.6	99.7
Redundancy	4.6	4.8	4.5
CC(1/2)	0.998	0.998	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.55 M Sodium chloride, 0.1 M Bis-Tris 6.5, 23% w/v PEG 6000