5VMM

Staphylococcus aureus IsdB bound to human hemoglobin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	140.815, 209.114, 70.431
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.794 - 3.600
R-factor	0.2556
Rwork	0.252
R-free	0.30230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dn1 3rtl 4ij2
RMSD bond length	0.002
RMSD bond angle	0.679
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.660
High resolution limit [Å]	3.600	9.750	3.600
Rmerge	0.116	0.041	0.891
Rmeas	0.127	0.045	0.974
Rpim	0.051	0.019	0.391
Number of reflections	46535
<I/σ(I)>	6.6
Completeness [%]	99.8	98.7	100
Redundancy	6	5.5	6
CC(1/2)		0.998	0.654

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	0.1 M malonic acid pH 5.5, 2.2 M ammonium sulfate