3SJU

Hedamycin Polyketide Ketoreductase bound to NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.99990
Spacegroup name	C 1 2 1
Unit cell lengths	116.698, 57.392, 82.106
Unit cell angles	90.00, 131.61, 90.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.1855
Rwork	0.182
R-free	0.24820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.769
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.480
High resolution limit [Å]	2.390	5.150	2.390
Rmerge	0.085	0.055	0.235
Number of reflections	15891
<I/σ(I)>	13.7
Completeness [%]	99.6	100	96.7
Redundancy	7.2	7.2	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	288	0.1 M imidazole pH 6.2, 50% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 288K