5KTK

Ketoreductase from module 3 of the bacillaene synthase from Bacillus subtilis 168

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-04
Detector	ADSC QUANTUM 1
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	46.098, 84.869, 134.298
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.740 - 1.980
R-factor	0.208
Rwork	0.207
R-free	0.23133
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j1q
RMSD bond length	0.010
RMSD bond angle	1.602
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall
Low resolution limit [Å]	71.740
High resolution limit [Å]	1.980
Number of reflections	37725
<I/σ(I)>	21.75
Completeness [%]	97.1
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	9 mg/mL PksKR3, 150 mM NaCl, 10mM HEPES, pH 7.5 with 1 uL crystallization buffer (sodium citrate, 0.1 M HEPES pH7.0