6T55

Thrombin in Complex with Methylbenzylamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-01-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	70.271, 71.336, 72.395
Unit cell angles	90.00, 100.17, 90.00

Refinement procedure

Resolution	49.660 - 1.390
R-factor	0.1547
Rwork	0.154
R-free	0.17210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ue7
RMSD bond length	0.008
RMSD bond angle	1.023
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.660	1.480
High resolution limit [Å]	1.390	1.390
Rmeas	0.043	0.613
Number of reflections	68518	10990
<I/σ(I)>	14.92	1.91
Completeness [%]	97.7	97.2
Redundancy	2.86	2.73
CC(1/2)	0.999	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	20 mM NaH2PO4, 350 mM NaCl, 27% (w/v) PEG8000