8U33

Crystal structure of KAI2 S95C mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9464
Spacegroup name	P 1 21 1
Unit cell lengths	50.798, 55.869, 53.147
Unit cell angles	90.00, 116.02, 90.00

Refinement procedure

Resolution	47.760 - 1.510
R-factor	0.15736
Rwork	0.156
R-free	0.18622
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.683
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.760	1.540
High resolution limit [Å]	1.510	1.510
Rmerge	0.118	1.353
Rpim	0.073	0.844
Number of reflections	41446	1790
<I/σ(I)>	8.2	0.9
Completeness [%]	99.3	86.5
Redundancy	6.9	6.5
CC(1/2)	0.998	0.466

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	2.2 M ammonium sulfate, 1 M HEPES pH 7.2; KAI2 protein at 14 mg/mL, 1mM dGR24^(ent-5DS) ligand in DMSO