9P0D

Crystal structure of Sr2+-bound RTX domain block V of adenylate cyclase toxin from Bordetella pertussis

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-16
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.76910
Spacegroup name	I 2 2 2
Unit cell lengths	62.540, 73.095, 73.839
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.949 - 1.502
Rwork	0.174
R-free	0.20140
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.768
Data reduction software	DIALS
Data scaling software	SCALA
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.950	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.303	1.860
Rmeas		2.030
Number of reflections	26872	3681
<I/σ(I)>	5	1.2
Completeness [%]	98.6	94.2
Redundancy	13.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	Buffer: 100 mM amino acids, 100 mM imidazole, 100 mM 2-(N-morpholino)ethanesulfonic acid (MES), pH 6.5. Precipitant: 37.5% v/v of 25% v/v 2-Methyl-2,4-pentanediol (MPD), 25% w/v PEG 1000, 25% w/v PEG 3350