9G1R

Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry G12

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	67.789, 89.623, 44.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.070 - 1.240
R-factor	0.141
Rwork	0.140
R-free	0.16470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.305
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]	54.070	1.258
High resolution limit [Å]	1.236	1.236
Rmerge	0.083	1.294
Rmeas	0.087	1.394
Rpim	0.024	0.509
Number of reflections	75124	3786
<I/σ(I)>	14.3	1.2
Completeness [%]	95.2	97.8
Redundancy	12.6	7.2
CC(1/2)	0.999	0.679

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.