6SUM

Amicoumacin kinase hAmiN in complex with AMP-PNP, MG2+ and Ami

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976
Spacegroup name	P 1
Unit cell lengths	50.660, 66.000, 70.410
Unit cell angles	112.29, 102.81, 94.79

Refinement procedure

Resolution	12.000 - 1.350
R-factor	0.1461
Rwork	0.144
R-free	0.17620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.535
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	12.000	1.390
High resolution limit [Å]	1.350	1.350
Rmerge	0.087	1.091
Rmeas	0.094	1.050
Number of reflections	177497	12337
<I/σ(I)>	11.1
Completeness [%]	95.6	93.7
Redundancy	6.85	7.07
CC(1/2)	0.998	0.686

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M MES pH6.5 0.2 M NaOAc 27-29% (w/v) PEG 2000MME 2 mM amiA 2.2 mM AMP-PNP 20 mM Mg2+