9RAV

Streptococcus pyogenes GapN in complex with 4-hydroxypyridazine

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.6888
Spacegroup name	P 1
Unit cell lengths	97.574, 98.985, 103.231
Unit cell angles	77.68, 75.95, 67.51

Refinement procedure

Resolution	48.420 - 1.500
R-factor	0.1698
Rwork	0.168
R-free	0.20660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.705
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	REFMAC (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.420	1.690
High resolution limit [Å]	1.440	1.440
Rmerge	0.060	0.530
Rpim	0.036
Number of reflections	497136	49116
<I/σ(I)>	9.5	1.7
Completeness [%]	50.5
Redundancy	3.7
CC(1/2)	0.999	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	BisTris buffer pH 6.7 Li2SO4 polyethylene glycol 3350