1BCU

ALPHA-THROMBIN COMPLEXED WITH HIRUGEN AND PROFLAVIN

Experimental procedure

Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR571
Temperature [K]	293
Detector technology	DIFFRACTOMETER
Collection date	1994-05
Detector	ENRAF-NONIUS FAST
Spacegroup name	C 1 2 1
Unit cell lengths	71.150, 72.250, 72.670
Unit cell angles	90.00, 100.61, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.189
Rwork	0.189
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hgt
RMSD bond length	0.009
RMSD bond angle	23.900 *
Data reduction software	CCP4
Data scaling software	CCP4
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.051	0.158
Total number of observations	56491 *
Number of reflections	24042 *
<I/σ(I)>	11.8	4.3
Completeness [%]	98.1	94.9 *
Redundancy	2.3	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7	18 *	used to seeding *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	thrombin-hirugen	10 (mg/ml)
2	1	drop	HEPES	0.05 (M)
3	1	drop		0.25 (M)
4	1	drop	PEG4000	10-12 (%(w/v))
5	1	reservoir	HEPES	0.1 (M)
6	1	reservoir		0.2 (M)
7	1	reservoir	PEG4000	20-24 (%)