4D8I

High resolution structures of monomeric S. pyogenes SpeB reveals role of glycine-rich active site loop

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.71941
Spacegroup name	P 21 21 2
Unit cell lengths	114.907, 50.137, 37.463
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.618 - 1.377
R-factor	0.1651
Rwork	0.164
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.633
Data reduction software	MOSFLM
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.618	1.450	1.390
High resolution limit [Å]	1.377	1.420	1.377
Rmerge	0.096	0.605	0.729
Number of reflections	45738
<I/σ(I)>	17.8	2.1	2
Completeness [%]	98.8	95.8	100
Redundancy	2.5	4.4	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.15 M Sodium Nitrate, 26% PEG3350, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K