3SLK

Structure of ketoreductase and enoylreductase didomain from modular polyketide synthase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-21
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	73.104, 110.195, 202.857
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 3.000
R-factor	0.21219
Rwork	0.210
R-free	0.25584
Structure solution method	MAD
RMSD bond length	0.007
RMSD bond angle	1.014
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.950
High resolution limit [Å]	2.900	2.900
Rmerge	0.110	0.723
Number of reflections	35220
<I/σ(I)>	16.2	2
Completeness [%]	99.9	100
Redundancy	5.9	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	17% poly(acrylic acid) 5100, 0.4 M magnesium sulfate, 0.1 M HEPES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	17% poly(acrylic acid) 5100, 0.4 M magnesium sulfate, 0.1 M HEPES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K