9I24

Coagulation factor Xa complex with a2-loop peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-05
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.70979
Spacegroup name	P 21 21 21
Unit cell lengths	48.473, 72.419, 82.335
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.378 - 1.200
Rwork	0.141
R-free	0.17180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.977
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.380	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.069
Rpim		0.633
Number of reflections	89301	4305
<I/σ(I)>	14.3	1.3
Completeness [%]	98.1	96.5
Redundancy	13.7	14.4
CC(1/2)	0.998	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		287	imidazole, MPD