8QWR

Crystal structure of CotB2 variant V80L

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	2016-05-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	59.320, 100.570, 108.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.830 - 1.700
R-factor	0.1728
Rwork	0.172
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4omg
RMSD bond length	0.010
RMSD bond angle	1.054
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.800
High resolution limit [Å]	1.700	1.700
Rmeas	0.061	0.521
Number of reflections	72214	11239
<I/σ(I)>	22.9	5.2
Completeness [%]	99.9	99.9
Redundancy	13
CC(1/2)	0.990	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10	291.15	0.1M CAPS pH 10.0, 19% PEG8000