6K37

Crystal structure of BioU (K124A) from Synechocystis sp.PCC6803 in complex with NAD+ and the analog of reaction intermediate, 3-(1-aminoethyl)-nonanedioic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	95
Detector technology	CCD
Collection date	2018-12-13
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	70.414, 70.414, 98.778
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.410 - 2.500
R-factor	0.17797
Rwork	0.174
R-free	0.26874
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6itd
RMSD bond length	0.007
RMSD bond angle	1.473
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.100	0.646
Rpim	0.034	0.212
Number of reflections	10264	541
<I/σ(I)>	28.5
Completeness [%]	100.0
Redundancy	9.6
CC(1/2)	0.993	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	28% PEG 3350, 0.2M Ammonium formate, 0.1M HEPES-NaOH (pH7.0), 5mM 3-(1-aminoethyl)-nonanedioic acid, 5mM NAD+