9G1I

Fragment screening of FosAKP, cryo structure, ground state

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	68.050, 89.810, 44.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.240 - 1.100
R-factor	0.1363
Rwork	0.136
R-free	0.14820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.008
Data reduction software	autoPROC (1.0.5)
Data scaling software	XSCALE
Phasing software	PHENIX (1.20-4459_9999)
Refinement software	PHENIX (1.20-4459_9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.240	1.110
High resolution limit [Å]	1.100	1.100
Rmerge	0.064	0.587
Rmeas	0.065	0.764
Rpim	0.011	0.478
Number of reflections	104571	1422
<I/σ(I)>	30.4	1.1
Completeness [%]	100.0	25.9
Redundancy	30.8	2.3
CC(1/2)	1.000	0.653

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% DMSO was added using an acoustic droplet dispensing system.