6KYC

Structure of the S207A 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	2018-10-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	I 2 3
Unit cell lengths	120.969, 120.969, 120.969
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.513 - 2.604
R-factor	0.2165
Rwork	0.215
R-free	0.24150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gyj
RMSD bond length	0.002
RMSD bond angle	0.438
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.690
High resolution limit [Å]	2.600	5.590	2.600
Rmerge	0.052	0.026	0.715
Rmeas	0.056	0.028	0.793
Rpim	0.020	0.010	0.331
Total number of observations	64443
Number of reflections	9127	934	878
<I/σ(I)>	15.1
Completeness [%]	99.4	96.5	98.7
Redundancy	7.1	6.9	5.3
CC(1/2)		0.999	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	295.15	23% PEG3350, 0.1M Glycine, 0.1M citric acid(pH4.2)