4H59

Crystal structure of iron uptake ABC transporter substrate-binding protein PiaA from Streptococcus pneumoniae Canada MDR_19A bound to Bis-tris propane

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	2012-06-30
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	57.041, 68.045, 99.272
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.220 - 1.658
R-factor	0.1666
Rwork	0.166
R-free	0.19120
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.076
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.690
High resolution limit [Å]	1.660	1.660
Number of reflections	46004
<I/σ(I)>	34.24	2.03
Completeness [%]	99.0	100
Redundancy	4.6	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	2 M ammonium citrate pH 7.0, 0.1 M Bis-tris propane pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K