5L3Z

polyketide ketoreductase SimC7 - binary complex with NADP+

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	2015-03-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0052
Spacegroup name	P 41 21 2
Unit cell lengths	52.230, 52.230, 214.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.740 - 1.950
R-factor	0.1834
Rwork	0.181
R-free	0.21710
Structure solution method	SIRAS
RMSD bond length	0.010
RMSD bond angle	1.397
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	SHELX
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.740	50.740	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.118	0.041	1.845
Number of reflections	22650
<I/σ(I)>	18.4
Completeness [%]	99.9	99.9	99.8
Redundancy	24.9	18.2	24.7
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	NULL