6TXD

Variant W229D/F290W-12 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)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	77.314, 148.228, 245.962
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.740 - 2.000
R-factor	0.213
Rwork	0.212
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fqk
RMSD bond length	0.002
RMSD bond angle	0.590
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]	71.740	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.103	0.678
Rmeas	0.118	0.771
Rpim	0.056	0.361
Number of reflections	95172	9368
<I/σ(I)>	11.89	2.63
Completeness [%]	99.0	98.87
Redundancy	4.5	4.5
CC(1/2)	0.993	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	4	293	5.0 M Sodium formate, 100 mM AcNa pH 4.0