8JSJ

Crystal structure of an N-terminal cyclic nucleotide-binding domain of a PycTIR from Novosphingobium pentaromativorans

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	P 65 2 2
Unit cell lengths	87.115, 87.115, 93.349
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.345 - 2.858
Rwork	0.258
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.010
RMSD bond angle	1.451
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.960
High resolution limit [Å]	2.858	2.860
Number of reflections	5229	502
<I/σ(I)>	85	2.7
Completeness [%]	99.8	100
Redundancy	34.5
CC(1/2)	0.998	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M ammonium acetate, 0.01 M calcium chloride dihydrate,0.05 M sodium cacodylate trihydrate pH 6.5,10% w/v polyethylene glycol 4,000