9UE4

Serine Beta-Lactamase OXA-48 in Complex with MBL/SBL Inhibitor FB3-2

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	2024-06-30
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	59.890, 108.871, 96.873
Unit cell angles	90.00, 108.46, 90.00

Refinement procedure

Resolution	45.943 - 2.184
R-factor	0.1402
Rwork	0.138
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.215
Data reduction software	autoPX
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.180	9.570	2.180
Rmerge	0.062	0.058	0.117
Rmeas	0.067
Rpim	0.026
Number of reflections	61044	759	4485
<I/σ(I)>	32.91
Completeness [%]	99.9
Redundancy	6.49
CC(1/2)	0.982	0.724	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	5% 1-Butanol, 0.1M HEPES, pH7.5, 17% PEG8000