7KQ3

Structure of isethionate sulfite-lyase from Bilophila wadsworthia with substrate isethionate bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	130.954, 163.754, 181.651
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.223 - 2.688
R-factor	0.1856
Rwork	0.184
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fau
RMSD bond length	0.004
RMSD bond angle	0.623
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.719
High resolution limit [Å]	2.688	2.688
Number of reflections	107420	10625
<I/σ(I)>	7
Completeness [%]	98.9
Redundancy	4.1
CC(1/2)	0.969	0.496

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	295	0.16 M sodium bromide, 20% PEG 3350, and 10 mM sodium isethionate. Paraffin oil was used as a cryoprotectant.