4FNI

Crystal structure of IsdI-W66Y in complex with heme and cyanide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-07
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	59.311, 67.014, 69.567
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.267 - 1.800
R-factor	0.19937
Rwork	0.197
R-free	0.23842
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lgn
RMSD bond length	0.012
RMSD bond angle	1.187
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.800
Rmerge	0.095
Number of reflections	25378
<I/σ(I)>	15.475
Completeness [%]	99.9
Redundancy	9.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	Crystals were grown in a reservoir solution containing 25% w/v polyethylene glycol 3350, 0.2 M magnesium chloride, and 0.1 M Bis-Tris, pH 5.5, and flash frozen with a cryoprotectant of 20% ethylene glycol and 20 mM sodium cyanide solution., VAPOR DIFFUSION, HANGING DROP, temperature 295K