9N0K

Crystal structure of KABLE triple mutant (Ile12Phe, Lys14Pro, Leu20Trp)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.11583
Spacegroup name	P 1 21 1
Unit cell lengths	52.851, 89.643, 89.997
Unit cell angles	90.00, 99.79, 90.00

Refinement procedure

Resolution	48.670 - 2.080
R-factor	0.2271
Rwork	0.225
R-free	0.27520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.830
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	XDS (Jun 30, 2023)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.670	2.140
High resolution limit [Å]	2.080	2.080
Rmerge	0.062	0.788
Rmeas	0.073	0.936
Rpim	0.039	0.500
Total number of observations	167905	12459
Number of reflections	48799	3676
<I/σ(I)>	11.5	1.5
Completeness [%]	98.3
Redundancy	3.4	3.4
CC(1/2)	0.998	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	0.1 M PCTP pH 7, 30% (w/v) PEG 1000