31EG

Cyclodipeptide Synthase from Fusarium oxysporum (Se-Met)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	45.590, 113.062, 60.117
Unit cell angles	90.00, 103.46, 90.00

Refinement procedure

Resolution	56.530 - 2.890
R-factor	0.1921
Rwork	0.189
R-free	0.24650
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.517
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	AutoSol
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.531	2.970
High resolution limit [Å]	2.889	2.890
Rmerge	0.230	1.635
Rmeas	0.234	1.785
Rpim	0.038	0.701
Number of reflections	13329	964
<I/σ(I)>	12	0.9
Completeness [%]	100.0	97
Redundancy	34.8	6.2
CC(1/2)	0.999	0.637

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Custom screen based on BCS screen well-A6 0.1 M MES pH 6.5 22.5 % PEG smear Medium 7.5 mg/ml Protein 1:1 P:R Streak seed with native crystals using whisker from pet dog (dogs name = Louie)