5L45

polyketide ketoreductase SimC7 - apo crystal form 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9173
Spacegroup name	C 1 2 1
Unit cell lengths	106.950, 64.840, 91.480
Unit cell angles	90.00, 105.52, 90.00

Refinement procedure

Resolution	54.880 - 1.900
R-factor	0.1963
Rwork	0.195
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5l3z
RMSD bond length	0.009
RMSD bond angle	1.294
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.880	54.880	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.087	0.027	1.990
Rmeas	0.094
Rpim	0.035
Total number of observations	336053
Number of reflections	47271
<I/σ(I)>	13.6
Completeness [%]	99.1	99.5	97.5
Redundancy	7.1	6.5	6.7
CC(1/2)	0.999

Crystallization Conditions

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