8U07

Imine reductase RedE bound with NADP+ and arcyriaflavin A (secondary site)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	54.588, 111.529, 67.695
Unit cell angles	90.00, 108.47, 90.00

Refinement procedure

Resolution	36.600 - 1.630
R-factor	0.1942
Rwork	0.194
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.743
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.940	1.670
High resolution limit [Å]	1.630	1.630
Rmerge	0.071	0.665
Rmeas	0.077	0.722
Rpim	0.030	0.276
Number of reflections	93667	5126
<I/σ(I)>	12.8	2.3
Completeness [%]	98.7	97.9
Redundancy	6.9	6.7
CC(1/2)	0.998	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.33 M NaI, 0.1 M Tris-HCl pH 8.5, 21 % PEG 3350, 1.5 mM TCEP