6ALL

Crystal structure of a predicted ferric/iron (III) hydroxymate siderophore substrate binding protein from Bacillus anthracis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 64
Unit cell lengths	125.505, 125.505, 60.262
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.036 - 2.470
R-factor	0.24
Rwork	0.237
R-free	0.29030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1efd
RMSD bond length	0.006
RMSD bond angle	0.902
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (dev_2733)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.510
High resolution limit [Å]	2.470	2.470
Rmerge	0.056	0.929
Rpim	0.023	0.378
Number of reflections	19698	980
<I/σ(I)>	41.07	2.07
Completeness [%]	100.0	100
Redundancy	6.9	6.9
CC(1/2)		0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.1 M HEPES pH 7.5, 0.2 MgCl2, 25% PEG3350