3MJC

Structure of A-type Ketoreductases from Modular Polyketide Synthase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-25
Detector	ADSC QUANTUM 315r
Spacegroup name	P 1
Unit cell lengths	61.474, 63.746, 71.551
Unit cell angles	72.79, 67.30, 89.82

Refinement procedure

Resolution	62.550 - 1.480
R-factor	0.215
Rwork	0.213
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2z5l
RMSD bond length	0.031
RMSD bond angle	2.551
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.550	1.510
High resolution limit [Å]	1.480	1.480
Rmerge	0.066	0.478
Number of reflections	148637
<I/σ(I)>	26.7	2
Completeness [%]	95.2	92.2
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.75	293	3.1 M ammonium sulfate, 200 mM NaCl, 100 mM sodium cacodylate, pH 6.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K