6TY6

Variant W229D/F290W-2 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4) bound to 5(6)-nitrobenzotriazole (TS-analog)

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	I 2 2 2
Unit cell lengths	78.384, 148.357, 246.008
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.480 - 1.800
R-factor	0.202
Rwork	0.201
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fqk
RMSD bond length	0.019
RMSD bond angle	1.439
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]	48.480	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.089	1.440
Rmeas	0.100	1.600
Rpim	0.045	0.687
Number of reflections	130796	13114
<I/σ(I)>	10.77	1.2
Completeness [%]	98.6	99.39
Redundancy	5.2	5.4
CC(1/2)	0.997	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	4	293	5.0 M Sodium formate, 100 mM AcNa pH 4-0