3U69

Unliganded wild-type human thrombin

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	2009-06-29
Detector	ADSC QUANTUM 210
Wavelength(s)	0.934
Spacegroup name	P 21 21 21
Unit cell lengths	57.555, 72.995, 83.042
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.304 - 1.550
R-factor	0.1346
Rwork	0.133
R-free	0.16700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vzq
RMSD bond length	0.010
RMSD bond angle	1.292
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER (2.1.1)
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.825	72.995	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge		0.059	0.348
Total number of observations		23010	53745
Number of reflections	50373
<I/σ(I)>	22.7	6.9	2.2
Completeness [%]	98.1	99.6	96.6
Redundancy	9.9	12.9	7.6

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 , pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K