4K12

Structural Basis for Host Specificity of Factor H Binding by Streptococcus pneumoniae

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	2012-10-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	41.587, 48.985, 71.382
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.964 - 1.079
R-factor	0.1552
Rwork	0.154
R-free	0.17030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.243
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.120
High resolution limit [Å]	1.079	2.330	1.079
Rmerge	0.044	0.030	0.359
Number of reflections	63150
<I/σ(I)>	15.1
Completeness [%]	99.6	96.8	99.7
Redundancy	6.9	6.8	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	20% PEG3500, 0.1 M sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
2	VAPOR DIFFUSION, HANGING DROP	4.6	293	20% PEG3500, 0.1 M sodium acetate, soaked in 0.5 M sodium iodide, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K