4J1Q

Crystal structure of a ketoreductase domain from the bacillaene assembly line

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979468
Spacegroup name	P 61
Unit cell lengths	59.529, 59.529, 220.792
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.550 - 2.350
R-factor	0.23313
Rwork	0.232
R-free	0.25307
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.091
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.550	2.390
High resolution limit [Å]	2.350	2.350
Rmerge	0.069	0.464
Number of reflections	18286
<I/σ(I)>	25.8	5.2
Completeness [%]	99.4	100
Redundancy	10.9	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Tris, 25% PEG550 MME, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K