9U9T

Serine Beta-Lactamase OXA-48 in complex with Dual MBL/SBL inhibitor FB1-9

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	2025-03-26
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	58.419, 93.992, 106.226
Unit cell angles	89.86, 90.06, 107.81

Refinement procedure

Resolution	49.279 - 1.464
R-factor	0.1662
Rwork	0.166
R-free	0.18000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dml
RMSD bond length	0.009
RMSD bond angle	1.064
Data reduction software	HKL-3000
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.279	50.000	1.500
High resolution limit [Å]	1.464	6.490	1.464
Rmerge	0.228	0.130	1.477
Rmeas	0.267	0.151	1.736
Rpim	0.138	0.077	0.905
Number of reflections	320214	3692	23844
<I/σ(I)>	16.51	34.65	1.84
Completeness [%]	86.4
Redundancy	3.66
CC(1/2)	0.971	0.970	0.116

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M HEPES pH7.5, 5% 1 butanol, 13~20% (v/v) polyethylene glycol 8000