1DOJ

Crystal structure of human alpha-thrombin*RWJ-51438 complex at 1.7 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-03-04
Detector	RIGAKU
Spacegroup name	P 21 21 2
Unit cell lengths	62.982, 117.521, 47.989
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.700
R-factor	0.196 *
Rwork	0.174
R-free	0.23200 *
RMSD bond length	0.010
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000
High resolution limit [Å]	1.660	1.660
Rmerge	0.040	0.200
Total number of observations	289770 *
Number of reflections	42979 *
<I/σ(I)>	16.3
Completeness [%]	87.1	43 *
Redundancy	5	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3 *	295	0.75 sodium acetate, 0.01% (w/v), 20% polyethylene glycol 4000 (w/v), pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	phosphate	50 (mM)
2	1	drop	protein	6 (mg/ml)
3	1	reservoir	sodium cacodylate	0.1 (M)
4	1	reservoir	sodium acetate	0.75 (M)
5	1	reservoir	sodium azide	0.01 (%(w/v))
6	1	reservoir	PEG4000	20 (%(w/v))