9JXT

An aldehyde-containing intermediate of 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	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	92.700, 92.700, 128.320
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.350 - 2.200
R-factor	0.17602
Rwork	0.174
R-free	0.21223
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kfy
RMSD bond length	0.009
RMSD bond angle	1.907
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	2.300
High resolution limit [Å]	2.200	10.000	2.200
Rmerge	0.065	0.017	0.832
Rmeas	0.068	0.018	0.877
Number of reflections	32955	408	4037
<I/σ(I)>	23.67
Completeness [%]	100.0
Redundancy	10.1
CC(1/2)	1.000	1.000	0.828

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