30TW

Crystal structure of Sphingobium lactosutens styrene-oxide isomerase with unknown ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-27
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	95.810, 99.323, 60.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.820 - 1.696
R-factor	0.1852
Rwork	0.184
R-free	0.20440
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	0.490
Data reduction software	XDS (20230630)
Data scaling software	XDS
Phasing software	SHELXCD
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	99.323	99.323	1.800
High resolution limit [Å]	1.700	5.080	1.700
Rmeas	0.135	0.030	2.173
Number of reflections	64313	2598	10283
<I/σ(I)>	15.42	65.93	1.28
Completeness [%]	99.7	99.3	99.9
Redundancy	13.677	12.45	13.85
CC(1/2)	0.999	1.000	0.613

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	8	293	0.2M (NH4)2SO4, 0.1M TRIS pH 8, 30% PEG500MME, monoolein