7B3R

OXA-10 beta-lactamase with S64Dha modification and lysinoalanine crosslink

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96861
Spacegroup name	P 21 21 21
Unit cell lengths	48.610, 95.457, 126.186
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.090 - 1.830
R-factor	0.1709
Rwork	0.170
R-free	0.19060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k55
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.093	63.090	1.880
High resolution limit [Å]	1.830	8.180	1.830
Rmerge	0.182	0.076	1.539
Rmeas	0.190	0.080	1.601
Rpim	0.053	0.024	0.438
Total number of observations		7792	50575
Number of reflections	52627	694	3872
<I/σ(I)>	8.7	20.7	1.9
Completeness [%]	99.9	99.9	99.7
Redundancy	12.9	11.2	13.1
CC(1/2)	0.996	0.998	0.841

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.2 M Sodium nitrate, 0.1 M Bis-Tris propane pH 6.5, 20% (w/v) PEG 3350