24RL

Structure of CaSTS from multi-crystal white beam Laue diffraction

Experimental procedure

Experimental method	LAUE
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL03HB
Synchrotron site	SSRF
Beamline	BL03HB
Temperature [K]	298
Detector technology	PIXEL
Collection date	2024-06-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.55-1.58
Spacegroup name	I 2 2 2
Unit cell lengths	105.200, 139.700, 179.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.580 - 2.500
Rwork	0.256
R-free	0.29460
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	Laueprocess
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.126))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.580	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.204	0.328
Number of reflections	35695	3477
<I/σ(I)>	5.4	2.1
Completeness [%]	78.7	68.5
Redundancy	5.9	3.3
CC(1/2)	0.900	0.547

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	1.0 M sodium citrate tribasic, pH 7.0
1	VAPOR DIFFUSION, SITTING DROP	7	289	1.0 M sodium citrate tribasic, pH 7.0