3QDZ

Crystal structure of the human thrombin mutant D102N in complex with the extracellular fragment of human PAR4.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9
Spacegroup name	C 2 2 21
Unit cell lengths	91.414, 102.876, 146.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.800
Rwork	0.304
R-free	0.36400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1shh
RMSD bond length	0.010
RMSD bond angle	1.600
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (from CCP4)
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	3.800	2.900
High resolution limit [Å]	2.800	3.530	2.800
Rmerge	0.078	0.106	0.408
Number of reflections	16395
<I/σ(I)>	19.6	15.7	3.1
Completeness [%]	94.9	100	78
Redundancy	6.5	7.1	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	1.6 M tri-sodium citrate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K