6GTH

Serial Femtosecond Crystallography at Megahertz pulse rates

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	EUROPEAN XFEL BEAMLINE SPB/SFX
Synchrotron site	European XFEL
Beamline	SPB/SFX
Temperature [K]	290
Detector technology	PIXEL
Collection date	2018-04-01
Detector	AGIPD
Wavelength(s)	1.33
Spacegroup name	P 32 2 1
Unit cell lengths	41.840, 41.840, 233.280
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.603 - 1.690
R-factor	0.1785
Rwork	0.176
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5twd
RMSD bond length	0.008
RMSD bond angle	1.223
Data reduction software	CrystFEL
Data scaling software	CrystFEL (0.6.3)
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.603	1.750
High resolution limit [Å]	1.690	1.690
Number of reflections	27838
<I/σ(I)>	4.37
Completeness [%]	99.9
Redundancy	65.99

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	CTX-M-14 microcrystals for SFX were produced using a seeding approach. Crystals were grown by sitting drop vapor diffusion at 290 overnight mixing 1 microliter CTX-M-14 at 20 mg ml-1 and 1 microliter precipitant (40 % PEG8000, 200 mM lithium sulfate, 100 mM sodium acetate). Obtained crystals (space group P212121) were crushed and a seed stock was prepared. To obtain microcrystals the undiluted seedstock was used for batch crystallization setups by mixing volumes of 50 % CTX-M-14 with 10 % undiluted seed stock and 40 % precipitant solution.