4IJ2

Human methemoglobin in complex with the second and third NEAT domains of IsdH from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95369
Spacegroup name	P 21 21 2
Unit cell lengths	132.903, 185.297, 103.205
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.150 - 4.240
R-factor	0.3001
Rwork	0.299
R-free	0.31020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p5q 2e7d 4fc3 2lhr
RMSD bond length	0.008
RMSD bond angle	0.840
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	4.320
High resolution limit [Å]	4.240	11.490	4.240
Rmerge	0.092	0.051	0.727
Number of reflections	34745
<I/σ(I)>	12.5
Completeness [%]	99.9	97.4	100
Redundancy	3.8	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	294	0.2M diammonium citrate, 13%(w/v) PEG3350, 0.7% 1-butanol, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 294K