8WPQ

Anabaena McyI R166M 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	61.186, 61.186, 173.858
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.070 - 2.600
R-factor	0.2173
Rwork	0.214
R-free	0.26250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wwk
RMSD bond length	0.003
RMSD bond angle	0.590
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.087	0.036	0.780
Rmeas	0.097	0.041	0.862
Rpim	0.041	0.018	0.355
Total number of observations	65120
Number of reflections	12233	1337	1206
<I/σ(I)>	6.1
Completeness [%]	99.5	98.9	99.8
Redundancy	5.3	5.1	5.3
CC(1/2)	0.992	0.998	0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2 M AmSO4, 0.1 M tri-Sodium citrate , pH 5.6, 15% (w/v) PEG 4000