9P0C

Crystal structure of Ca2+-bound RTX domain block V of adenylate cyclase toxin from Bordetella pertussis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	37.722, 66.759, 59.072
Unit cell angles	90.00, 93.23, 90.00

Refinement procedure

Resolution	30.664 - 1.700
Rwork	0.171
R-free	0.20820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.486
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]	37.700	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.097	0.991
Number of reflections	31714	1656
<I/σ(I)>	7.2	1.5
Completeness [%]	98.4	98.2
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289.15	Buffer: 40 mM polyamines, 100 mM glycylglycine and 2-Amino-2-methyl-1,3-propanediol (AMPD), pH 8.5. Precipitant: 31% v/v of 10% w/v PEG 20k, 50% w/v trimethylpropane (TMP), 2% w/v NDSB-195.