8QWS

Crystal structure of CotB2 variant V80L in complex with alendronate

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	2021-03-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9766
Spacegroup name	P 21 21 21
Unit cell lengths	61.173, 98.514, 107.417
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.160 - 1.600
R-factor	0.1734
Rwork	0.172
R-free	0.20520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ggj
RMSD bond length	0.012
RMSD bond angle	1.127
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	1.700
High resolution limit [Å]	1.600	1.600
Rmerge		2.540
Rmeas	0.099
Number of reflections	86123	13768
<I/σ(I)>	16.5	1.5
Completeness [%]	99.9	99.8
Redundancy	13.4	13.1
CC(1/2)	0.990	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	7 % PEG8000, 0.15 M Mgacetate, 10% ethylenglycol