9QL0

E. coli IspH crystallized in the presence of adenosine hemisulfate

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	2024-03-25
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033420
Spacegroup name	P 21 21 21
Unit cell lengths	67.909, 81.291, 112.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.361 - 1.852
Rwork	0.208
R-free	0.25330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.837
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.361	47.320	1.890
High resolution limit [Å]	1.850	9.070	1.850
Rmerge	0.292	0.056	2.517
Rmeas	0.315	0.060	2.713
Rpim	0.117	0.022	1.008
Number of reflections	53566	547	3262
<I/σ(I)>	7.9	26.5	1.4
Completeness [%]	99.4	99.5	99.1
Redundancy	13.5	12	13.6
CC(1/2)	0.996	0.998	0.630

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	27.5% (w/v) PEG 3350, 150 mM (NH4)2SO4, 100 mM Bis-Tris pH 6.5, 5 mM adenosine hemisulfate