3RUR

Staphylococcus aureus heme-bound selenomethionine-labeled IsdB-N2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-05-30
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	52.814, 79.378, 113.869
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.195
Rwork	0.193
R-free	0.23170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2e7d
RMSD bond length	0.013
RMSD bond angle	1.479
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.049	0.028	0.310
Number of reflections	53106
<I/σ(I)>	20.6
Completeness [%]	99.3	98.7	95.5
Redundancy	4.6	4.5	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.1 M Tris, 25% PEG 3350, 0.1 M MgCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K