4Y4Q

Crystal structure of sortase B from Type II pilus of Streptococcus pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0045
Spacegroup name	C 2 2 21
Unit cell lengths	74.150, 101.140, 143.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.315 - 2.162
R-factor	0.1904
Rwork	0.188
R-free	0.23180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qps
RMSD bond length	0.008
RMSD bond angle	1.127
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	BALBES
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.310	2.240
High resolution limit [Å]	2.160	2.160
Rmerge		0.475
Number of reflections	27931
<I/σ(I)>	9.33	2.43
Completeness [%]	95.7	83.41
Redundancy	3.5	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	2.4 M Sodium Formate, 0.1 M Citric Acid