45CM

F1, a fluorinated amino acid-containing CI2 variant, bound to alpha-chymotrypsin

This is a non-PDB format compatible entry.

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	74.880, 74.880, 127.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.400 - 1.390
R-factor	0.1526
Rwork	0.152
R-free	0.16470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.752
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]	42.400	1.420
High resolution limit [Å]	1.390	1.390
Number of reflections	83522	11453
<I/σ(I)>	12.54
Completeness [%]	99.9
Redundancy	76.3
CC(1/2)	0.999	0.276

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