12IT

Thrombin inhibited with D-Phe-Pro-Gln-Chloromethylketone

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-10-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.91989
Spacegroup name	P 1 21 1
Unit cell lengths	44.228, 86.170, 73.693
Unit cell angles	90.00, 90.21, 90.00

Refinement procedure

Resolution	34.760 - 1.680
R-factor	0.1857
Rwork	0.184
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.877
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.760	1.770
High resolution limit [Å]	1.680	1.680
Rmerge	0.189	2.000
Rmeas	0.207	2.187
Rpim	0.084	0.879
Number of reflections	62689	9017
<I/σ(I)>	6.4
Completeness [%]	99.0
Redundancy	6	6
CC(1/2)	0.994	0.439

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.2 M Sodium chloride, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350