5Y7T

Quaternary complex of AsqJ-Fe3+-2OG-D-cyclopeptin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-27
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	73.471, 118.619, 66.427
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.262 - 2.050
R-factor	0.2006
Rwork	0.199
R-free	0.23770
RMSD bond length	0.009
RMSD bond angle	1.159
Data scaling software	HKL-2000
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.120
High resolution limit [Å]	2.050	2.050
Number of reflections	17776	17776
<I/σ(I)>	18
Completeness [%]	94.8	95
Redundancy	4	4
CC(1/2)		0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	PEG1000, Imidazole, Calcium acetate