45CL

Wild-type CI2 bound to alpha-chymotrypsin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-10-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	75.000, 75.000, 127.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.420 - 1.430
R-factor	0.1489
Rwork	0.148
R-free	0.17020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.295
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.420	1.450
High resolution limit [Å]	1.430	1.430
Number of reflections	147877	5707
<I/σ(I)>	19.61
Completeness [%]	99.9
Redundancy	214.3
CC(1/2)	0.999	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		283	0.2 M (NH4)2SO4, 0.1 M HEPES 7.5, 25% PEG 3,350