6KYD

Structure of the R217A mutant of Clostridium difficile sortase B

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	2017-12-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	I 2 3
Unit cell lengths	120.895, 120.895, 120.895
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.495 - 3.100
R-factor	0.2242
Rwork	0.222
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gyj
RMSD bond length	0.007
RMSD bond angle	0.859
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.210
High resolution limit [Å]	3.099	6.660	3.100
Rmerge	0.067	0.018	0.353
Rmeas	0.073	0.020	0.380
Rpim	0.027	0.007	0.139
Number of reflections	5156	575	526
<I/σ(I)>	16.1
Completeness [%]	94.1	98.1	100
Redundancy	6.9	6.6	7.3
CC(1/2)		1.000	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.8	295.15	PEG3350, 0.1M glycine, 0.1M citric acid