5GYJ

Structure of catalytically active sortase from Clostridium difficile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	I 2 3
Unit cell lengths	121.250, 121.250, 121.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.851 - 2.801
R-factor	0.1999
Rwork	0.197
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qwz
RMSD bond length	0.010
RMSD bond angle	1.205
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.900	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.054	0.259
Number of reflections	7031
<I/σ(I)>	45.85	10.4
Completeness [%]	94.1	100
Redundancy	9.3	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.5	298	0.1M citric acid, pH3.5, 0.1M glycine, 24% PEG 3350