8U06

Imine reductase RedE bound with NADP+ and arcyriaflavin A (primary 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)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	54.114, 110.767, 66.987
Unit cell angles	90.00, 107.60, 90.00

Refinement procedure

Resolution	37.750 - 1.600
R-factor	0.1559
Rwork	0.155
R-free	0.18890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.272
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]	37.750	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.073	0.887
Rmeas	0.078	0.957
Rpim	0.029	0.355
Number of reflections	95462	4628
<I/σ(I)>	14.4	2.2
Completeness [%]	96.6
Redundancy	7.1
CC(1/2)	0.999	0.845

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, 23 % PEG 3350, 1.5 mM TCEP