8WPJ

Anabaena McyI with prebound NAD and soaked NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	77
Detector technology	CCD
Collection date	2020-10-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 41
Unit cell lengths	75.050, 75.050, 127.305
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.983 - 2.800
R-factor	0.2029
Rwork	0.200
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wwk
RMSD bond length	0.003
RMSD bond angle	0.672
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.800	2.800
Number of reflections	17359	1736
<I/σ(I)>	14.3
Completeness [%]	99.6
Redundancy	5.4
CC(1/2)	0.984	0.675

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	200 mM trimethylamine N-oxide, 100 mM Tris HCl, pH 8.5, 20% PEG 2000 MME, 15 mM NAD