7KQ4

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	120.064, 132.962, 107.934
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.223 - 2.261
R-factor	0.1653
Rwork	0.164
R-free	0.19750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fau
RMSD bond length	0.003
RMSD bond angle	0.597
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	2.340
High resolution limit [Å]	2.260	2.260
Number of reflections	80740	6838
<I/σ(I)>	10.1
Completeness [%]	98.4
Redundancy	7.3
CC(1/2)	0.989	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	200 mM calcium acetate, 15% w/v PEG 3350, and 3 mM sodium isethionate. Paraffin oil was used as a cryoprotectant.