9JX7

SufS in complex with (2R,3R)-3-ethoxycarbonylaziridine-2-carboxylic acid

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	92.970, 92.970, 129.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.490 - 1.800
R-factor	0.16072
Rwork	0.159
R-free	0.18560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kfy
RMSD bond length	0.013
RMSD bond angle	1.933
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.800	10.000	1.800
Rmerge	0.062	0.026	0.870
Rmeas	0.064	0.027	0.921
Number of reflections	60716	415	8764
<I/σ(I)>	24.79
Completeness [%]	99.5
Redundancy	18.1
CC(1/2)	1.000	1.000	0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.1 M Tris-HCl, 50 mM Lithium sulfate, 50% (v/v) PEG200