7A0C

X-ray structure of NikA from Escherichia coli in complex with Fe-6-Me2-BPMCN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	93
Detector technology	CCD
Collection date	2017-07-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9799
Spacegroup name	P 21 21 21
Unit cell lengths	86.809, 93.796, 124.222
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.875 - 1.900
R-factor	0.1835
Rwork	0.181
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zlq
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.875	2.000
High resolution limit [Å]	1.900	1.900
Number of reflections	80337	11314
<I/σ(I)>	13.06
Completeness [%]	99.8
Redundancy	5.3
CC(1/2)	0.998	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	1.7 M Ammonium sulfate, 100 mM sodium acetate pH 4.6