9T0X

Crystal structure of H416C NikA mutant from Escherichia coli covalently bound to a modified Mn(salen) complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	93
Detector technology	PIXEL
Collection date	2022-02-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97951
Spacegroup name	P 21 21 21
Unit cell lengths	85.799, 93.229, 123.489
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.610 - 1.810
R-factor	0.21781
Rwork	0.217
R-free	0.27613
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.643
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.660	1.920
High resolution limit [Å]	1.810	1.810
Number of reflections	85875	23198
<I/σ(I)>	10.37	0.39
Completeness [%]	95.2
Redundancy	2.74
CC(1/2)	0.990	0.630

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	1.9 M Ammonium sulfate 100 mM sodium acetate pH 4.6