9KSA

Serine Beta-Lactamase OXA-48 in Complex with MBL/SBL Inhibitor CB1

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	104.596, 58.701, 105.855
Unit cell angles	90.00, 104.79, 90.00

Refinement procedure

Resolution	47.994 - 2.178
R-factor	0.2068
Rwork	0.205
R-free	0.26050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dml
RMSD bond length	0.015
RMSD bond angle	1.250
Data reduction software	autoPX
Phasing software	PHASER
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]	2.178	9.560	2.180
Rmerge	0.108	0.068	0.428
Number of reflections	65292	841	4716
<I/σ(I)>	18.07
Completeness [%]	100.0
Redundancy	6.36
CC(1/2)		0.993	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	5% 1-Butanol, 0.1M HEPES, pH7.5, 15% PEG8000