8WPO

Anabaena McyI R166A with prebound NAD and citrate

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	2021-01-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 31 2 1
Unit cell lengths	61.506, 61.506, 173.007
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.130 - 2.100
R-factor	0.2272
Rwork	0.226
R-free	0.25640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wwk
RMSD bond length	0.004
RMSD bond angle	0.768
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.090	0.052	1.573
Rmeas	0.092	0.053	1.613
Rpim	0.021	0.013	0.356
Total number of observations	440407
Number of reflections	23011	2503	2243
<I/σ(I)>	6
Completeness [%]	99.6	99.7	99.2
Redundancy	19.1	17.4	19.8
CC(1/2)	0.996	0.999	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2 M tAmSO4, 0.1 M tri-Sodium citrate , pH 5.6, 15% (w/v) PEG 4000