8JSK

Crystal structure of an N-terminal cyclic nucleotide-binding domain of a PycTIR from Pseudovibrio sp. in complex with cUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 07A
Synchrotron site	NSRRC
Beamline	TPS 07A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-21
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97626
Spacegroup name	I 4
Unit cell lengths	133.485, 133.485, 34.069
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.082 - 2.401
Rwork	0.198
R-free	0.24360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.007
RMSD bond angle	1.330
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (11.7.03)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.500
High resolution limit [Å]	2.401	2.410
Number of reflections	12049	1192
<I/σ(I)>	23.6	2.7
Completeness [%]	99.8	100
Redundancy	10.5	11
CC(1/2)	1.000	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.075 M HEPES pH 7.5, 7.5% w/v polyethylene glycol 8,000, 6% v/v ethylene glycol and 25% v/v glycerol