12CW

D189K thrombin inhibited with D-Phe-Pro-Arg-Chloromethylketone

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	2025-03-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97933
Spacegroup name	P 41 21 2
Unit cell lengths	117.175, 117.175, 58.097
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.430 - 1.600
R-factor	0.2132
Rwork	0.212
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.889
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]	82.860	1.640
High resolution limit [Å]	1.550	1.550
Rmerge	0.128	2.663
Rmeas	0.131	2.714
Rpim	0.025	0.518
Total number of observations	1578317	229980
Number of reflections	58642	8434
<I/σ(I)>	17.8	1.6
Completeness [%]	100.0
Redundancy	26.9	27.3
CC(1/2)	1.000	0.455

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.2 M Ammonium sulfate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350