5O15

Crystal structure of bifunctional dehydratase-cyclase domain in ambruticin biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976252
Spacegroup name	P 21 21 21
Unit cell lengths	44.841, 91.495, 143.689
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.265 - 1.174
R-factor	0.1364
Rwork	0.135
R-free	0.15800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o16
RMSD bond length	0.010
RMSD bond angle	1.095
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX ((dev_2689: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.495	1.178
High resolution limit [Å]	1.174	1.174
Rmerge	0.064	1.204
Rmeas	0.067	1.256
Rpim	0.018	0.353
Number of reflections	193120	1855
<I/σ(I)>	17.5	2
Completeness [%]	97.7	90.2
Redundancy	12.9	12.4
CC(1/2)	0.997	0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	HEPES, sodium citrate