9RQ3

Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry C10

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	68.278, 89.802, 44.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.350 - 1.220
R-factor	0.1464
Rwork	0.145
R-free	0.17150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.855
Data reduction software	XDS (BUILT 20220820)
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX (1.21.2-5419_9999)
Refinement software	PHENIX (1.21.2-5419_9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.352	1.240
High resolution limit [Å]	1.219	1.219
Rmerge	0.078	1.830
Rmeas	0.082	1.934
Rpim	0.023	0.605
Number of reflections	74732	2048
<I/σ(I)>	15.4	1
Completeness [%]	89.8	49.8
Redundancy	12.4	9.5
CC(1/2)	1.000	0.446

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.