8AET

Malonyl-CoA reductase from Chloroflexus aurantiacus - C-terminal E779W variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	87.167, 139.643, 73.306
Unit cell angles	90.00, 98.29, 90.00

Refinement procedure

Resolution	50.300 - 2.000
R-factor	0.192
Rwork	0.191
R-free	0.22010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8a30
RMSD bond length	0.006
RMSD bond angle	0.803
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.300	2.072
High resolution limit [Å]	2.000	2.000
Rmerge	0.055	0.429
Rmeas	0.077	0.606
Rpim	0.055	0.429
Number of reflections	112286	10828
<I/σ(I)>	7.41	1.45
Completeness [%]	97.9	96.69
Redundancy	1.9	1.9
CC(1/2)	0.995	0.691

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M Sodium cacodylate, pH 6.5, 1.4 M Sodium acetate trihydrate