5L4L

polyketide ketoreductase SimC7 - ternary complex with NADP+ and 7-oxo-SD8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	51.930, 53.660, 102.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.520 - 1.200
R-factor	0.1269
Rwork	0.126
R-free	0.14890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5l3z
RMSD bond length	0.010
RMSD bond angle	1.518
Data reduction software	XDS
Data scaling software	Aimless (0.5.23)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.520	47.520	1.230
High resolution limit [Å]	1.200	5.370	1.200
Rmerge	0.070	0.043	1.208
Rmeas	0.073
Rpim	0.020
Total number of observations	1159483
Number of reflections	90009
<I/σ(I)>	17.5
Completeness [%]	100.0	99.9	99.9
Redundancy	12.9	11.6	12.3
CC(1/2)	0.999

Crystallization Conditions

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