12CX

D189K thrombin inhibited with D-Phe-Pro-Phe-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	2025-04-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	C 1 2 1
Unit cell lengths	155.053, 50.208, 44.727
Unit cell angles	90.00, 103.93, 90.00

Refinement procedure

Resolution	43.410 - 1.420
R-factor	0.2237
Rwork	0.223
R-free	0.24740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.898
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.630	1.500
High resolution limit [Å]	1.420	1.420
Rmerge	0.180	0.881
Rmeas	0.195	0.959
Rpim	0.074	0.375
Total number of observations	423993	56500
Number of reflections	62265	8912
<I/σ(I)>	5.8	2.2
Completeness [%]	99.5
Redundancy	6.8	6.3
CC(1/2)	0.986	0.432

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.2 M Sodium chloride, 0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350