5O16

Crystal structure of bifunctional dehydratase-cyclase domain in ambruticin biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976256
Spacegroup name	P 41 21 2
Unit cell lengths	114.548, 114.548, 132.048
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.087 - 2.745
R-factor	0.1881
Rwork	0.186
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ln9
RMSD bond length	0.008
RMSD bond angle	1.197
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	BALBES
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	114.548	2.754
High resolution limit [Å]	2.745	2.745
Rmerge	0.150	2.116
Rmeas	0.153	2.157
Rpim	0.030	0.412
Number of reflections	23640	223
<I/σ(I)>	18.9	2.1
Completeness [%]	100.0	97.8
Redundancy	25.5	27.1
CC(1/2)		0.647

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	HEPES, PEG 400, ammonium sulfate, glycerol