9G1M

Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry B02

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 XE 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 2
Unit cell lengths	68.150, 89.792, 44.998
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.290 - 1.180
R-factor	0.1424
Rwork	0.141
R-free	0.16540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.055
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]	54.290	1.198
High resolution limit [Å]	1.178	1.178
Rmerge	0.134	1.773
Rmeas	0.139	1.900
Rpim	0.038	0.659
Number of reflections	81575	2175
<I/σ(I)>	10.8	1.1
Completeness [%]	88.7	47.8
Redundancy	12.7	7.7
CC(1/2)	0.997	0.410

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.