6K0E

The quinary complex of AsqJ-Fe-2OG-dehydrocyclopeptin-dioxygen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	93
Detector technology	CCD
Collection date	2017-09-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	73.805, 119.638, 67.198
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.294 - 1.707
R-factor	0.18
Rwork	0.178
R-free	0.21170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5y7r
RMSD bond length	0.008
RMSD bond angle	1.139
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.760
High resolution limit [Å]	1.700	1.700
Rmeas	0.293	0.293
Rpim	0.121	0.121
Number of reflections	31565	2685
<I/σ(I)>	22.7
Completeness [%]	97.3
Redundancy	6.4
CC(1/2)	0.960	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	PEG 1000, Imidazole, calcium acetate