8B3M

Millisecond cryo-trapping by the spitrobot crystal plunger, CTXM-14 Avibactam complex, SSX, 1 sec

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 32 2 1
Unit cell lengths	41.850, 41.850, 232.850
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.620 - 1.970
R-factor	0.2466
Rwork	0.244
R-free	0.28980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gth
RMSD bond length	0.003
RMSD bond angle	0.666
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.620	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	18275	1175284
<I/σ(I)>	6.37
Completeness [%]	100.0	100
Redundancy	532.7	369
CC(1/2)	0.964	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	4.5	293	40% PEG8000, 200 mM LiSO4, 100 mM NaOAc, pH 4.5