8WPS

Anabaena McyI R166M 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	61.081, 61.081, 173.130
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.540 - 1.900
R-factor	0.1727
Rwork	0.171
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wwk
RMSD bond length	0.007
RMSD bond angle	0.993
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	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.115	0.074	1.266
Rmeas	0.121	0.078	1.325
Rpim	0.036	0.024	0.389
Total number of observations	335464
Number of reflections	30403	3281	2992
<I/σ(I)>	5.5
Completeness [%]	100.0	99.9	100
Redundancy	11	9.9	11.3
CC(1/2)	0.994	0.996	0.706

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