7S2I

Crystal structure of sulfonamide resistance enzyme Sul1 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	2019-10-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 41 3 2
Unit cell lengths	186.568, 186.568, 186.568
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.140 - 2.320
R-factor	0.1769
Rwork	0.176
R-free	0.19510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aj0
RMSD bond length	0.005
RMSD bond angle	0.763
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	2.360
High resolution limit [Å]	2.320	2.320
Rmerge	0.119	2.135
Rpim	0.034	0.619
Number of reflections	48327	2375
<I/σ(I)>	24.53	1.04
Completeness [%]	100.0	100
Redundancy	13.4
CC(1/2)		0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.2 M potassium sulfate, 20% w/v PEG3350, 6-hydroxymethylpterin