9JXX

Crystal structure of SiRe_0806 in complex with cA4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	79.468, 81.839, 86.217
Unit cell angles	75.47, 87.09, 61.09

Refinement procedure

Resolution	48.820 - 2.500
R-factor	0.2082
Rwork	0.206
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.542
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.820	2.570
High resolution limit [Å]	2.500	2.500
Rmerge	0.038	0.361
Number of reflections	58836	4703
<I/σ(I)>	11.3
Completeness [%]	92.7
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M Tris, pH=8.0; 40% MPD