6GBW

Thrombin in complex with MI2100 ((S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-L-arginyl)pyrrolidine-2-carboxamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-05-03
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	69.840, 71.119, 72.858
Unit cell angles	90.00, 100.58, 90.00

Refinement procedure

Resolution	21.784 - 1.450
R-factor	0.1335
Rwork	0.132
R-free	0.16450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h8d
RMSD bond length	0.008
RMSD bond angle	0.995
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.431	1.540
High resolution limit [Å]	1.450	1.450
Number of reflections	61523	9827
<I/σ(I)>	15.41	2.34
Completeness [%]	99.0	97.9
Redundancy	3.4	3.5
CC(1/2)	1.000	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	20 mM sodium dihydrogen phosphate ph 7.5 350 mM NaCl 27% PEG 8000