8WPR

Anabaena McyI R166A with prebound NAD and malate

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	2021-07-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 31 2 1
Unit cell lengths	61.172, 61.172, 173.602
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.220 - 1.700
R-factor	0.165
Rwork	0.164
R-free	0.17770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wwk
RMSD bond length	0.006
RMSD bond angle	1.005
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	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.115	0.076	0.954
Rmeas	0.119	0.079	0.992
Rpim	0.029	0.020	0.263
Total number of observations	761880
Number of reflections	42382	4543	4017
<I/σ(I)>	6.4
Completeness [%]	99.7	99.8	97.6
Redundancy	18	15.7	13.5
CC(1/2)	0.997	0.998	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.01 M tri-Sodium citrate , 16% (w/v) PEG 6000