4I9D

X-ray structure of NikA in complex with Fe-N,N'-Bis(2-pyridylmethyl)-N-carboxymethyl-N'-methyl

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	2010-07-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.27985
Spacegroup name	P 21 21 21
Unit cell lengths	86.670, 94.730, 124.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.940 - 1.700
R-factor	0.1545
Rwork	0.152
R-free	0.19450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zlq
RMSD bond length	0.023
RMSD bond angle	2.252
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.700	10.000	1.700
Rmerge	0.060	0.035	0.358
Number of reflections	113057	518	17608
<I/σ(I)>	19.33	36.5	5.84
Completeness [%]	99.7	79.3	99.7
Redundancy	6.8	4.8	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.7	293	1.8 M ammonium sulfate, 100 mM sodium acetate pH 4.7, VAPOR DIFFUSION, temperature 293K