7T87

CRYSTAL STRUCTURE OF LEUKOCIDIN AB/CENTYRIN S17/FAB 214F COMPLEX

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	2011-10-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	92.980, 173.740, 174.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.158 - 3.000
R-factor	0.1983
Rwork	0.196
R-free	0.24730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tw1
RMSD bond length	0.003
RMSD bond angle	0.526
Data reduction software	DENZO
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.158	49.158	3.080
High resolution limit [Å]	3.000	13.420	3.000
Rmerge	0.150	0.038	0.993
Rmeas	0.170	0.044	1.131
Total number of observations	106449
Number of reflections	27208	327	1888
<I/σ(I)>	10.51	28.83	1.93
Completeness [%]	95.0	88.4	90.5
Redundancy	3.912	3.59	3.822
CC(1/2)	0.991	0.998	0.616

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	298	0.1 M MES pH 6.5, 26% PEG 3350, 0.2 M diammonium tartrate