1AFE

HUMAN ALPHA-THROMBIN INHIBITION BY CBZ-PRO-AZALYS-ONP

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1995-12
Detector	RIGAKU RAXIS IIC
Spacegroup name	C 1 2 1
Unit cell lengths	71.130, 72.610, 72.650
Unit cell angles	90.00, 99.66, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.179 *
Structure solution method	DIFFERENCE FOURIER
Starting model (for MR)	1hah
RMSD bond length	0.020
RMSD bond angle	2.000
Data reduction software	MOSFLM
Data scaling software	CCP4 ((AGROVATA)
Phasing software	CCP4
Refinement software	TNT (5E)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.000	2.000 *
Rmerge	0.067
Total number of observations	69658 *
Number of reflections	24141 *
Completeness [%]	97.8 *	93.3 *
Redundancy	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.3 *		PEG 4000 15%, PH 7.0, 5X10-3 M AZALYS COMPOUND

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	3.0-3.7 (mg/ml)
2	1	drop	sodium phosphate	0.05 (M)
3	1	drop		0.375 (M)
4	1	drop		0.5 (mM)
5	1	reservoir	sodium phosphate	0.1 (M)
6	1	reservoir		1-2 (mM)
7	1	reservoir	PEG8000	25-30 (%(v/v))