6I51

Thrombin in complex with fragment J02

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	PIXEL
Collection date	2017-05-03
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	70.389, 71.120, 72.459
Unit cell angles	90.00, 100.30, 90.00

Refinement procedure

Resolution	23.763 - 1.400
R-factor	0.146
Rwork	0.145
R-free	0.16890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.003
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3247: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.416	1.480
High resolution limit [Å]	1.400	1.400
Rmeas	0.042	0.567
Number of reflections	68812	11054
<I/σ(I)>	16.8	2.4
Completeness [%]	99.4	99.2
Redundancy	3.4	3.3
CC(1/2)	0.999	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	278	20 mM NaH2PO4, pH 7.5 350 mM NaCl 2 mM benzamidine at a conc. of 10 mg/ml thrombin