9U4K

Serine Beta-Lactamase OXA-48 in complex with Dual MBL/SBL inhibitor FB3-4

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]	193
Detector technology	PIXEL
Collection date	2024-06-30
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	59.607, 95.751, 108.690
Unit cell angles	89.96, 90.05, 107.55

Refinement procedure

Resolution	34.963 - 2.178
R-factor	0.1926
Rwork	0.192
R-free	0.24550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dml
RMSD bond length	0.015
RMSD bond angle	1.249
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]	34.963	50.000	2.230
High resolution limit [Å]	2.178	9.550	2.180
Rmerge	0.541
Rmeas	0.648
Rpim	0.351
Number of reflections	117797	1408	8582
<I/σ(I)>	8.12	21.11	3.07
Completeness [%]	98.3
Redundancy	3.31
CC(1/2)	0.142	0.005	0.615

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M HEPES pH7.5, 5% 1 butanol, 13~20% (v/v) polyethylene glycol 8000