7B3S

OXA-10 beta-lactamase with S67Dha modification

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	48.896, 97.205, 125.898
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.602 - 1.850
R-factor	0.1668
Rwork	0.165
R-free	0.20300
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]	48.870	48.870	1.900
High resolution limit [Å]	1.849	8.270	1.850
Rmerge	0.278	0.056	2.411
Rmeas	0.290	0.059	2.511
Rpim	0.080	0.017	0.694
Total number of observations		7824	48999
Number of reflections	52193	693	3771
<I/σ(I)>	7.1	17.4	1.2
Completeness [%]	100.0	99.7	100
Redundancy	12.9	11.3	13
CC(1/2)	0.993	0.998	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.2 M Sodium sulfate, 0.1 M Bis-Tris propane pH 7.5, 20 % (w/v) PEG3350