8EO7

Crystal structure of metagenomic beta-lactamase LRA-5 Y69Q/V166E mutant at 2.15 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-29
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 2
Unit cell lengths	73.861, 162.236, 70.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.560 - 2.150
R-factor	0.2264
Rwork	0.225
R-free	0.24780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e25
RMSD bond length	0.005
RMSD bond angle	0.964
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MrBUMP
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.580	2.220
High resolution limit [Å]	2.150	2.150
Rmerge	0.250	2.721
Rmeas	0.260	2.823
Rpim	0.070	0.750
Number of reflections	46812	4010
<I/σ(I)>	7.3	1.1
Completeness [%]	100.0	100
Redundancy	13.5	13.9
CC(1/2)	0.997	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	10.5	294	1.50 M sodium formate