9L77

Serine Beta-Lactamase OXA-48 in complex with Dual MBL/SBL inhibitor B33

This is a non-PDB format compatible entry.

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	2023-06-06
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	58.406, 106.039, 94.024
Unit cell angles	90.00, 107.75, 90.00

Refinement procedure

Resolution	19.990 - 1.500
R-factor	0.151
Rwork	0.151
R-free	0.17080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dml
RMSD bond length	0.008
RMSD bond angle	1.139
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.990	20.000	1.550
High resolution limit [Å]	1.500	3.220	1.500
Rmerge		0.037	0.625
Rmeas		0.040	0.685
Rpim		0.015	0.273
Number of reflections	166798	17487	14269
<I/σ(I)>	14.1
Completeness [%]	98.6
Redundancy	17
CC(1/2)	0.999	0.999	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	32%-35% PEG-800, 0.1M lithium sulphate, 0.05M sodium acetate(PH 4.5)