5XNW

Crystal structure of ExoY, a unique nucleotidyl cyclase toxin from Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	93
Detector technology	CCD
Collection date	2016-05-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97885
Spacegroup name	P 41 21 2
Unit cell lengths	92.621, 92.621, 66.022
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.496 - 2.201
R-factor	0.1937
Rwork	0.190
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k8t
RMSD bond length	0.002
RMSD bond angle	0.431
Data reduction software	HKL-2000
Data scaling software	HKL-2000 (2000)
Phasing software	MR-Rosetta
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.101	0.040	0.872
Rmeas	0.107	0.043	0.927
Rpim	0.035	0.015	0.310
Number of reflections	26721
<I/σ(I)>	8.8
Completeness [%]	100.0	99.8	100
Redundancy	9.4	8.4	8.7
CC(1/2)		0.994	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	295.15	1.5M Lithium Sulphate, 0.1M HEPES