9G1O

Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry E07

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-07
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 2
Unit cell lengths	68.081, 89.745, 44.919
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.240 - 1.140
R-factor	0.1392
Rwork	0.138
R-free	0.16370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.131
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX (1.20-4459_9999)
Refinement software	PHENIX (1.20-4459_9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.364	1.163
High resolution limit [Å]	1.140	1.140
Rmerge	0.067	0.903
Rmeas	0.070	1.034
Rpim	0.020	0.488
Number of reflections	92693	2510
<I/σ(I)>	17.5	1.2
Completeness [%]	92.0	50.5
Redundancy	11.4	4.2
CC(1/2)	0.999	0.141

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	The protein was crystallized by mixing 0.45 uL of 12 mg/mL protein solution in 10 mM Hepes, pH 7.5, 50 mM NaCl, with 0.45 uL 16% (w/v) PEG3350, 0.25 M MgCl2, 0.2 M KBr, 0.1 M BisTris, pH 5.5 and 0.1 uL crystal microseeds in 26% (w/v) PEG3350, 0.25 M MgCl2, 0.2 M KBr, 0.1 M BisTris, pH 5.5. After at least 4 days of crystal growth, 40 nL of 100 mM compound, solubilized in 100% DMSO, was added using an acoustic droplet dispensing system.