7S2J

Crystal structure of sulfonamide resistance enzyme Sul2 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	2019-12-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97951
Spacegroup name	P 1 21 1
Unit cell lengths	39.819, 143.293, 85.893
Unit cell angles	90.00, 90.51, 90.00

Refinement procedure

Resolution	42.940 - 1.850
R-factor	0.1623
Rwork	0.161
R-free	0.20690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aj0
RMSD bond length	0.006
RMSD bond angle	0.895
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]	50.000	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.105	0.690
Rpim	0.043	0.328
Number of reflections	81585	4084
<I/σ(I)>	19.34	2.07
Completeness [%]	99.4	99.3
Redundancy	6.6	6.2
CC(1/2)		0.711

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 7.5