1QA7

CRYSTAL COMPLEX OF THE 3C PROTEINASE FROM HEPATITIS A VIRUS WITH ITS INHIBITOR AND IMPLICATIONS FOR THE POLYPROTEIN PROCESSING IN HAV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-12-10
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	50.562, 78.357, 105.287
Unit cell angles	90.00, 97.50, 90.00

Refinement procedure

Resolution	15.000 - 1.900
R-factor	0.214
Rwork	0.204
R-free	0.29800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 1hav
RMSD bond length	0.012
RMSD bond angle	1.420
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	TNT (5E)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.960
High resolution limit [Å]	1.900	1.900
Rmerge	0.033	0.157
Total number of observations	494113 *
Number of reflections	59384	4001 *
<I/σ(I)>	4.8
Completeness [%]	92.3	74.7
Redundancy	3	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	298	100mM TRIS, 5% DMSO, 18% PEG 8000 , pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	Tris	10 (mM)
3	1	reservoir	Tris	100 (mM)
4	1	reservoir	DMSO	5 (%)
5	1	reservoir	PEG8000	18 (%)