3U8T

Human thrombin complexed with D-Phe-Pro-D-Arg-Cys

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-14
Detector	ADSC QUANTUM 210
Wavelength(s)	0.934
Spacegroup name	P 21 21 21
Unit cell lengths	51.800, 77.100, 83.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.995 - 1.861
R-factor	0.1551
Rwork	0.153
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.742
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.995	34.995	1.960
High resolution limit [Å]	1.861	5.890	1.860
Rmerge		0.060	0.181
Number of reflections	28722
<I/σ(I)>	16	8.6	4.1
Completeness [%]	99.9	97.9	100
Redundancy	5.8	4.9	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	50mM Tris, 50mM Bicine, 30mM NaF, 30mM NaBr, 30mM NaI, 11.5% MPD, 11.5% PEG-1000, 11.5% PEG-3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K, pH 8.5