8TTR

CA9 mimic bound to SH7

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	2020-03-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953724
Spacegroup name	P 1 21 1
Unit cell lengths	42.160, 41.514, 72.065
Unit cell angles	90.00, 104.13, 90.00

Refinement procedure

Resolution	40.917 - 1.450
Rwork	0.163
R-free	0.18660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.835
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.500	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.166	2.175
Rpim	0.049	0.630
Number of reflections	43133	2135
<I/σ(I)>	13.4	1.7
Completeness [%]	100.0
Redundancy	12.5
CC(1/2)	0.999	0.556

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	CA9 mimic crystals were obtained in sitting drop plates with seeding. The protein concentration was about 5.5 mg/mL, 150 nL was added to 120 nL of reservoir and 30 nL of seeds. The reservoir consisted of 2.6 to 2.8 M ammonium sulfate with 100 mM tris buffer at pH 8.0 to 9.0