7DML

OXA-48 carbapenemase in complex with (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2019-12-10
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	58.455, 105.865, 94.118
Unit cell angles	90.00, 107.81, 90.00

Refinement procedure

Resolution	19.809 - 1.936
R-factor	0.1389
Rwork	0.138
R-free	0.17200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6p98
RMSD bond length	0.010
RMSD bond angle	1.100
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.810	2.010
High resolution limit [Å]	1.936	1.940
Number of reflections	79729	79729
<I/σ(I)>	20.8
Completeness [%]	98.3
Redundancy	6.7
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M HEPES pH 7.5, 5% 1-butanol, 11-17% (v/v) Polyethylene glycol 8000