4DCY

X-ray structure of NikA in complex with Fe(1S,2S)-N,N-kappa-Bis(2-pyridylmethyl)-N-carboxymethyl-N-kappa-methyl-1,2-cyclohexanediamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.2798
Spacegroup name	P 21 21 21
Unit cell lengths	86.880, 95.190, 125.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.742 - 2.000
R-factor	0.1486
Rwork	0.146
R-free	0.19580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zlq
RMSD bond length	0.007
RMSD bond angle	1.055
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	2.000	2.000
Number of reflections	70698
<I/σ(I)>	19.3	6.23
Completeness [%]	99.9	100
Redundancy	7.2	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	293	1.8M ammonium sulfate, 0.1M sodium acetate, pH 4.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K