6GGL

Crystal structure of CotB2 variant F107A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	61.410, 100.080, 107.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.500 - 1.900
R-factor	0.1766
Rwork	0.175
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4omg
RMSD bond length	0.007
RMSD bond angle	0.776
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.500	1.950
High resolution limit [Å]	1.900	1.900
Rmeas	0.012	0.165
Number of reflections	53141	3869
<I/σ(I)>	12.2	1.4
Completeness [%]	99.9	99.9
Redundancy	7.3	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.1 M MgCl2, 17.5 % PEG4000, 0.1 M Tris pH 8.5