1E0F

Crystal structure of the human alpha-thrombin-haemadin complex: an exosite II-binding inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	289
Detector technology	IMAGE PLATE
Collection date	1998-09-15
Detector	MARRESEARCH
Spacegroup name	P 1 2 1
Unit cell lengths	121.670, 50.570, 129.740
Unit cell angles	90.00, 114.76, 90.00

Refinement procedure

Resolution	10.000 - 3.100
R-factor	0.208
Rwork	0.208
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4htc
RMSD bond length	0.006
RMSD bond angle	1.520 *
Data reduction software	MOSFLM
Data scaling software	Agrovata
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall
Low resolution limit [Å]	32.791
High resolution limit [Å]	3.100
Rmerge	0.109
Total number of observations	126754 *
Number of reflections	23938
Completeness [%]	81.2 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5.56	22 *	drop consists of equal amounts of protein and precipitant solutions *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	drop	Tris-HCl	10 (mM)
3	1	drop		20 (mM)
4	1	drop		0.02 (%(w/v))
5	1	reservoir	sodium citrate	100 (mM)	precipitant
6	1	reservoir	PEG4000	14 (%(w/v))	precipitant
7	1	reservoir	isopropanol	12.5 (%(v/v))	precipitant