3PMB

2.9 Angstrom crystal structure of bovine thrombin in tetragonal spacegroup

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	104
Detector technology	IMAGE PLATE
Collection date	2008-07-22
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	87.644, 87.644, 194.514
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.900
R-factor	0.24499
Rwork	0.242
R-free	0.30068
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.230
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHENIX
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.200	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.167	0.335
Number of reflections	16696
<I/σ(I)>	6.9	4.3
Completeness [%]	85.9	97.7
Redundancy	4.19	4.62

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	295	3 microliters Bovine thrombin, 7 mg/ml in 0.01M Tris-HCl, ph 8.0, 0.05M NaCl, 0.1M sodium citrate, 20% w/v PEG3350, 15% v/v 2-propanol, VAPOR DIFFUSION, HANGING DROP, temperature 295K