3SIK

Crystal structure of the Bacillus anthracis hemophore IsdX1 complexed with heme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	77
Detector technology	CCD
Collection date	2011-05-01
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 43
Unit cell lengths	64.978, 64.978, 74.211
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.489 - 2.149
R-factor	0.1984
Rwork	0.196
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.292
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.230
High resolution limit [Å]	2.149	2.149
Rmerge		0.331
Number of reflections	16738
<I/σ(I)>	43.79	7.2
Completeness [%]		100
Redundancy	15

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	295	0.1 M SPG buffer, 25% polyethylene glycol 1500, pH 9, VAPOR DIFFUSION, HANGING DROP, temperature 295K