8U05

Reductasporine biosynthetic pathway imine reductase RedE bound with NADP+

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	2017-11-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	44.740, 111.310, 72.040
Unit cell angles	90.00, 107.04, 90.00

Refinement procedure

Resolution	43.290 - 1.620
R-factor	0.1733
Rwork	0.172
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.852
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]	68.880	1.650
High resolution limit [Å]	1.620	1.620
Rmerge	0.080	0.414
Rmeas	0.087	0.449
Rpim	0.034	0.172
Number of reflections	75988	4141
<I/σ(I)>	12.9	4.2
Completeness [%]	88.9
Redundancy	6.5	6.6
CC(1/2)	0.996	0.945

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, 5 mM beta-mercaptoethanol