2F98

Crystal structure of the polyketide cyclase AknH with bound substrate and product analogue: implications for catalytic mechanism and product stereoselectivity.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	2003-12-27
Detector	MAR CCD 165 mm
Wavelength(s)	0.931
Spacegroup name	H 3
Unit cell lengths	152.271, 152.271, 109.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.480 - 2.100
R-factor	0.19469
Rwork	0.193
R-free	0.21838
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sjw
RMSD bond length	0.010
RMSD bond angle	1.170
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	MOLREP
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.480	2.200
High resolution limit [Å]	2.100	2.100
Number of reflections	55241
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	2.0M ammonium Chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K