9U3H

Serine Beta-lactamase OXA-48 in complex with dual MBL/SBL inhibitor FB1-12

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 21 1
Unit cell lengths	105.131, 58.518, 106.135
Unit cell angles	90.00, 105.02, 90.00

Refinement procedure

Resolution	41.906 - 2.181
R-factor	0.2185
Rwork	0.216
R-free	0.27930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dml
RMSD bond length	0.015
RMSD bond angle	1.294
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]	41.906	50.000	2.240
High resolution limit [Å]	2.181	9.570	2.181
Rmerge	0.149	0.103	0.608
Rmeas	0.162	0.113	0.666
Rpim	0.064	0.046	0.269
Number of reflections	65307	843	4775
<I/σ(I)>	1	1	1
Completeness [%]	99.8
Redundancy	6.47
CC(1/2)	0.990	0.988	0.800

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