7QZ2

Crystal structure of GacS D1 domain in complex with BeF3-

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-31
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9799
Spacegroup name	C 2 2 21
Unit cell lengths	69.695, 74.016, 93.342
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.620 - 1.870
R-factor	0.17058
Rwork	0.168
R-free	0.21264
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mmn
RMSD bond length	0.011
RMSD bond angle	1.330
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.670	1.910
High resolution limit [Å]	1.870	1.870
Rmerge	0.123	0.698
Number of reflections	20248	1224
<I/σ(I)>	15.6
Completeness [%]	99.4
Redundancy	6.8
CC(1/2)	0.998	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.2 M to 1.2 M Na acetate and 0.1 M HEPES from pH 7 to pH 8 in presence of 50 mM cadmium sulfate Then soaking those crystals into in 5 mM BeSO4, 30 mM NaF, 7 mM MgCl2 and 10 mM Tris-HCl pH 9