4XS0

Human methemoglobin in complex with the second and third NEAT domains of IsdH(F365Y/A369F/Y642A) from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-15
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.96580
Spacegroup name	P 65 2 2
Unit cell lengths	92.219, 92.219, 365.116
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.390 - 2.550
R-factor	0.2608
Rwork	0.259
R-free	0.28710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ij2
RMSD bond length	0.004
RMSD bond angle	0.789
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.2.7)
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.390	33.390	2.660
High resolution limit [Å]	2.550	8.830	2.550
Rmerge	0.138	0.050	0.825
Rpim	0.042	0.016	0.252
Total number of observations	298616	8687	36083
Number of reflections	31237
<I/σ(I)>	9.3	22.4	2
Completeness [%]	99.9	98.3	100
Redundancy	9.6	9.5	9.7
CC(1/2)	0.996	0.997	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.2 M K/Na tartrate, 0.1 M tri-sodium citrate pH 5.6, 2 M ammonium sulfate. Cryoprotected in 20% glycerol.