8SCD

Crystal structure of sulfonamide resistance enzyme Sul3 in complex with reaction intermediate

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	2019-04-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978
Spacegroup name	P 32 2 1
Unit cell lengths	123.831, 123.831, 72.797
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.160 - 2.060
R-factor	0.1648
Rwork	0.164
R-free	0.18810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.491
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.110
High resolution limit [Å]	2.060	2.070
Rmerge	0.137	3.178
Rpim	0.032	0.795
Number of reflections	39930	1987
<I/σ(I)>	20.58	1.13
Completeness [%]	100.0	100
Redundancy	19.5	16.9
CC(1/2)	0.999	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	2 M AMMONIUM SULFATE, 5% ISOPROPANOL, 1.7 MM 6-HYDROXYMETHYL-7,8-DIHYDROPTEROATE PYROPHOSPHATE, 10 MM PABA