1D4P

CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH 5-AMIDINOINDOLE-4-BENZYLPIPERIDINE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	295
Detector technology	IMAGE PLATE
Collection date	1997-01-01
Detector	RIGAKU RAXIS IIC
Spacegroup name	C 1 2 1
Unit cell lengths	71.560, 72.060, 73.220
Unit cell angles	90.00, 101.20, 90.00

Refinement procedure

Resolution	20.000 - 2.070
R-factor	0.184
Rwork	0.184
R-free	0.23100
RMSD bond length	0.009
RMSD bond angle	26.420 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (98.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.110
High resolution limit [Å]	2.070	2.070
Rmerge	0.065	0.253
Total number of observations	110072 *
Number of reflections	21650
<I/σ(I)>	18.4	3.6
Completeness [%]	97.3	99.4
Redundancy	2.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	4 *	30% PEG 4000, 150 mM sodium citrate, 200 mM ammonium acetate, pH 5.6, VAPOR DIFFUSION, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6 (mg/ml)
2	1	reservoir	sodium citrate	150 (mM)
3	1	reservoir	PEG4000	30 (%)
4	1	reservoir	ammonium acetate	200 (mM)