9U4I

Serine Beta-Lactamase OXA-48 in complex with Dual MBL/SBL inhibitor FB1-1

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	2024-05-05
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	101.812, 56.258, 102.581
Unit cell angles	90.00, 105.27, 90.00

Refinement procedure

Resolution	49.768 - 1.852
R-factor	0.2023
Rwork	0.201
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dml
RMSD bond length	0.012
RMSD bond angle	1.202
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]	49.768	50.000	1.900
High resolution limit [Å]	1.852	8.180	1.852
Rmerge	0.101	0.064
Rmeas	0.110	0.070
Rpim	0.042	0.028
Number of reflections	94933	1168	6998
<I/σ(I)>	19.16	30.85	3.4
Completeness [%]	99.2
Redundancy	6.67
CC(1/2)	0.994	0.991	0.796

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.1 M HEPES pH7.5, 5% 1 butanol, 13~20% (v/v) polyethylene glycol 8000