3MW0

X-ray structure of the doubly hydroxylated iron complex-NikA species, NikA1/O2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Collection date	2008-11-06
Wavelength(s)	0.8726
Spacegroup name	P 21 21 21
Unit cell lengths	86.983, 94.511, 125.105
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.260 - 2.300
R-factor	0.17762
Rwork	0.174
R-free	0.24436
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zlq
RMSD bond length	0.011
RMSD bond angle	1.320
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.600
High resolution limit [Å]	2.300	2.300
Number of reflections	46496
<I/σ(I)>	13.1	5.7
Completeness [%]	98.0	94
Redundancy	7.2	7.4

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