9H7Y

SmsC2B2 complex from M. jannaschii (orthorhombic form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.27819
Spacegroup name	C 2 2 21
Unit cell lengths	85.167, 125.038, 133.056
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.390 - 3.198
R-factor	0.273
Rwork	0.272
R-free	0.29040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.930
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.390	3.532
High resolution limit [Å]	3.198	3.198
Rmerge	0.307	4.205
Rmeas	0.317	4.344
Rpim	0.075	1.075
Number of reflections	8240	412
<I/σ(I)>	7.4	1.5
Completeness [%]	90.6	57.8
Redundancy	18.7	16.4
CC(1/2)	0.992	0.450

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	5% PEG3350, 10% tacsimate