7AVH

Streptococcal High Identity Repeats in Tandem (SHIRT) domains 3-4 from cell surface protein SGO_0707

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 1 21 1
Unit cell lengths	24.127, 37.155, 101.140
Unit cell angles	90.00, 95.84, 90.00

Refinement procedure

Resolution	34.850 - 1.350
R-factor	0.1357
Rwork	0.134
R-free	0.17027
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Shirt R3
RMSD bond length	0.018
RMSD bond angle	2.117
Data reduction software	XDS (October 15, 2015)
Data scaling software	Aimless (0.5.26)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.880	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.066	0.960
Number of reflections	39416	1911
<I/σ(I)>	8.9
Completeness [%]	99.9	99.6
Redundancy	4	3.9
CC(1/2)	0.998	0.562

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	65% MPD, 0.1 M Tris pH 8