5OA8

Fe(II)/(alpha)ketoglutarate-dependent dioxygenase AsqJ_V72I mutant in complex with demethylated cyclopeptin (1d)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	73.090, 120.060, 67.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.750
R-factor	0.16066
Rwork	0.157
R-free	0.19349
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dap
RMSD bond length	0.007
RMSD bond angle	1.256
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.850
High resolution limit [Å]	1.750	1.750
Rmerge	0.054	0.562
Number of reflections	29922
<I/σ(I)>	16.4	2.6
Completeness [%]	99.3	99.4
Redundancy	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	100 mM TRIS/HCl, 1 M LiBr, 27% PEG 6000