7S2L

Crystal structure of sulfonamide resistance enzyme Sul3 apoenzyme

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	2019-02-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978
Spacegroup name	P 65 2 2
Unit cell lengths	123.804, 123.804, 434.424
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.790
R-factor	0.2277
Rwork	0.226
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aj0
RMSD bond length	0.005
RMSD bond angle	0.771
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	phenix.refine (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.311	3.630
Rpim	0.060	0.815
Number of reflections	49842	2422
<I/σ(I)>	16.38	1.06
Completeness [%]	100.0	100
Redundancy	27.2	19.7
CC(1/2)	0.998	0.587

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	2 M ammonium sulfate, 0.1 M HEPES, pH 7.5, 2% w/v PEG400, 1% ethylene glycol