9P6C

RTX domain block V of adenylate cyclase toxin with mutations D1533N, A1542N, D1560N, S1569N, D1587N, H1598N, H1608N

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97946
Spacegroup name	P 1
Unit cell lengths	33.305, 38.003, 57.016
Unit cell angles	84.13, 81.47, 67.61

Refinement procedure

Resolution	30.580 - 1.990
R-factor	0.23164
Rwork	0.228
R-free	0.29235
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.317
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.580	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.103	0.292
Number of reflections	14967	2233
<I/σ(I)>	6.6
Completeness [%]	85.4	85.3
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	Buffer: 0.1 M MES, 0.1 M imidazole, pH 6.5 Precipitant: 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD; 0.02 M of each amino acid (L-glutamate, DL-alanine, glycine, DL-lysine, and DL-serine) Protein solution: 50 mM Tris, 150 mM NaCl, 10 mM CaCl2, pH 8