6UFF

Structure of Ene-reductase 1 NostocER1 from cyanobacteria

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.978950
Spacegroup name	P 1
Unit cell lengths	81.565, 95.589, 99.903
Unit cell angles	66.79, 89.91, 82.58

Refinement procedure

Resolution	29.522 - 2.007
R-factor	0.1757
Rwork	0.173
R-free	0.22250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gka
RMSD bond length	0.007
RMSD bond angle	0.919
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.000	2.130
High resolution limit [Å]	2.000	2.010
Rmerge	0.102	0.668
Rmeas	0.120	0.796
Number of reflections	178989	28111
<I/σ(I)>	8.73	1.63
Completeness [%]	97.3	94.5
Redundancy	3.6	3.37
CC(1/2)	0.995	0.644

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	295	0.1M Tricine HCl pH 9.0, 0.1-0.2M CaCl2, 28-30% w/v PEG 3350