45CP

F25, 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	2026-02-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	74.900, 74.900, 127.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.380 - 1.710
R-factor	0.1708
Rwork	0.170
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.482
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]	45.380	1.750
High resolution limit [Å]	1.710	1.710
Number of reflections	45256	6178
<I/σ(I)>	11.52
Completeness [%]	100.0
Redundancy	53
CC(1/2)	0.998	0.589

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