6TWW

Variant W229D/F290W-19 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97926
Spacegroup name	P 65 2 2
Unit cell lengths	78.230, 78.230, 198.322
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.310 - 1.380
R-factor	0.1509
Rwork	0.150
R-free	0.16590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uhu
RMSD bond length	0.013
RMSD bond angle	1.274
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.310	1.430
High resolution limit [Å]	1.380	1.380
Rmerge	0.050	0.677
Rmeas	0.051	0.715
Rpim	0.013	0.227
Number of reflections	74330	7295
<I/σ(I)>	27.24	2.43
Completeness [%]	100.0	100
Redundancy	15.3	9.6
CC(1/2)	1.000	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	4.0 M Sodium formate, 100 mM Tris HCl pH 7.0