7AO4

Crystal structure of CotB2 variant W288G

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.3
Synchrotron site	BESSY
Beamline	14.3
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-19
Detector	MAR CCD 165 mm
Wavelength(s)	0.895
Spacegroup name	P 21 21 21
Unit cell lengths	61.871, 100.381, 107.678
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.450 - 2.200
R-factor	0.2055
Rwork	0.202
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4omg
RMSD bond length	0.007
RMSD bond angle	0.953
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.330
High resolution limit [Å]	2.200	2.200
Rmeas	0.254	1.910
Number of reflections	34729	5441
<I/σ(I)>	7.7	1.1
Completeness [%]	99.5
Redundancy	5.4	5.4
CC(1/2)	0.994	0.593

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1 M MgCl2 26% (v/v) PEG400 0.1 M MES/KOH pH 6.5