7TQ1

Crystal structure of adaptive laboratory evolved sulfonamide-resistant Dihydropteroate Synthase (DHPS) from Escherichia coli in complex with 6-hydroxymethylpterin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97913
Spacegroup name	I 2 2 2
Unit cell lengths	77.884, 84.571, 175.486
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.770 - 2.730
R-factor	0.2357
Rwork	0.233
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ajz
RMSD bond length	0.004
RMSD bond angle	0.646
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.730	2.750
Rmerge	0.189	0.945
Rpim	0.081	0.764
Number of reflections	14996	629
<I/σ(I)>	10.05	1.04
Completeness [%]	95.4	82.2
Redundancy	6.6
CC(1/2)	1.000	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	25% (w/v) PEG 3350, 0.2 M magnesium chloride, 0.1 M Tris pH 8.5, 2 mM 6-hydroxymethyl- 7,8-dihydropterin diphosphate + 2mM para-aminobenzoic acid