4E7R

Thrombin in complex with 3-amidinophenylalanine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OTHER
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-11-11
Detector	MAR scanner 345 mm plate
Spacegroup name	P 1
Unit cell lengths	50.242, 50.284, 71.837
Unit cell angles	97.61, 96.61, 90.57

Refinement procedure

Resolution	29.260 - 2.250
R-factor	0.174
Rwork	0.171
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h8d
RMSD bond length	0.011
RMSD bond angle	1.168
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall
Low resolution limit [Å]	29.300
High resolution limit [Å]	2.246
Number of reflections	32856
<I/σ(I)>	13.4
Completeness [%]	95.6
Redundancy	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	277.15	15% PEG8000, 20MM SODIUM PHOSPHATE, 175MM SODIUM CHLORIDE, PH7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K