4Q1J

Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide beta-branching

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	120
Detector technology	PIXEL
Detector	DECTRIS PILATUS 6M-F
Spacegroup name	P 21 21 21
Unit cell lengths	80.520, 85.620, 125.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.990 - 2.170
R-factor	0.175
Rwork	0.172
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	2.071
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.690
High resolution limit [Å]	2.170
Number of reflections	46135

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	291	0.2 M KSCN, 0.1M bistris propane, 20% PEG 3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K