7T82

Crystal Structure of LEUKOCIDIN E/CENTYRIN S26/FAB B438

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	344.260, 54.770, 115.730
Unit cell angles	90.00, 102.33, 90.00

Refinement procedure

Resolution	46.430 - 3.500
R-factor	0.2314
Rwork	0.229
R-free	0.27890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3roh
Data reduction software	DENZO
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8-3855)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.430	46.430	3.590
High resolution limit [Å]	3.500	15.650	3.500
Rmerge	0.241	0.042	1.178
Rmeas	0.289	0.050	1.417
Total number of observations	88842
Number of reflections	27109	333	1978
<I/σ(I)>	6.19	20.08	1.57
Completeness [%]	99.3	93.3	99.7
Redundancy	3.277	3.102	3.219
CC(1/2)	0.969	0.997	0.509

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	0.2 M Tri-ammonium citrate, 16 % PEG 3350, 5% PEG400