1G37

CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN COMPLEXED WITH BCH-10556 AND EXOSITE-DIRECTED PEPTIDE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	296
Detector technology	IMAGE PLATE
Collection date	1997-04-02
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	71.450, 72.030, 73.150
Unit cell angles	90.00, 100.71, 90.00

Refinement procedure

Resolution	8.000 - 2.000
R-factor	0.21
Rwork	0.198
R-free	0.24800
Structure solution method	Isomorphous with other thrombin complexes
Starting model (for MR)	1ihs
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.066	0.196
Number of reflections	24483
<I/σ(I)>	16.3
Completeness [%]	99.0	90.2
Redundancy	3.7	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	296	PEG 8000, sodium phosphate, pH 6.5, VAPOR DIFFUSION, HANGING DROP at 296K, temperature 296.0K