3R3G

Structure of human thrombin with residues 145-150 of murine thrombin.

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	2009-06-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9
Spacegroup name	C 1 2 1
Unit cell lengths	116.072, 48.058, 53.722
Unit cell angles	90.00, 92.08, 90.00

Refinement procedure

Resolution	30.130 - 1.750
R-factor	0.18629
Rwork	0.184
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1shh
RMSD bond length	0.011
RMSD bond angle	1.343
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (from ccp4)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	1.970	1.780
High resolution limit [Å]	1.750	1.930	1.750
Rmerge	0.062	0.215	0.396
Number of reflections	29518
<I/σ(I)>	19.1	4.8	2.2
Completeness [%]	98.3	97.4	97.3
Redundancy	3.4	3.1	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.1 M MES, pH 6.5 and 20% PEG20000, VAPOR DIFFUSION, HANGING DROP, temperature 295K