9IRJ

X-ray structure of PSmOrange3 (trigonal form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979183
Spacegroup name	P 32 2 1
Unit cell lengths	137.165, 137.165, 55.223
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	68.590 - 2.800
Rwork	0.178
R-free	0.20990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.193
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.590	2.940
High resolution limit [Å]	2.800	2.800
Number of reflections	15169	608
<I/σ(I)>	6.3
Completeness [%]	100.0
Redundancy	19.1
CC(1/2)	0.980	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Na/K Phosphate