5L40

polyketide ketoreductase SimC7 - apo crystal form 1

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	P 41 21 2
Unit cell lengths	52.380, 52.380, 213.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.400 - 1.600
R-factor	0.1907
Rwork	0.189
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5l3z
RMSD bond length	0.010
RMSD bond angle	1.376
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.400	53.400	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.066	0.025	1.814
Rmeas	0.069
Rpim	0.021
Total number of observations	435288
Number of reflections	40514
<I/σ(I)>	20
Completeness [%]	99.9	99.9	99.7
Redundancy	10.7	8.7	10.9
CC(1/2)	1.000

Crystallization Conditions

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