9RQ1

Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry C08

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	68.062, 89.744, 44.928
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.230 - 1.130
R-factor	0.1393
Rwork	0.138
R-free	0.15850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.017
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]	54.230	1.147
High resolution limit [Å]	1.128	1.128
Rmerge	0.064	1.072
Rmeas	0.066	1.201
Rpim	0.018	0.523
Number of reflections	89358	1514
<I/σ(I)>	19	1.2
Completeness [%]	85.7	29.6
Redundancy	11.9	4.8
CC(1/2)	0.999	0.463

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.