7S2K

Crystal structure of sulfonamide resistance enzyme Sul2 in complex with 7,8-dihydropteroate, magnesium, and pyrophosphate

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	2020-03-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	45.730, 74.243, 67.989
Unit cell angles	90.00, 96.08, 90.00

Refinement procedure

Resolution	28.760 - 1.740
R-factor	0.1801
Rwork	0.179
R-free	0.21270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aj0
RMSD bond length	0.006
RMSD bond angle	1.012
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.770
High resolution limit [Å]	1.740	1.740
Rmerge	0.071	0.396
Rpim	0.034	0.200
Number of reflections	45563	2261
<I/σ(I)>	20.88	2.21
Completeness [%]	98.0	97.4
Redundancy	4.6	4.3
CC(1/2)	0.999	0.968

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	1.6 M ammonium sulfate, 2% hexanediol, 0.1 M HEPES, pH 7.7, 2 mM PABA, 1 mM 6-hydroxymethyl-7,8-dihydropterin pyrophosphate