3FQQ

Crystal structure of a novel dimeric form of HCV NS5A domain I protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	57.106, 57.106, 197.365
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.2223
Rwork	0.222
R-free	0.25534
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Monomer from 1ZH1
RMSD bond length	0.009
RMSD bond angle	1.237
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.250
High resolution limit [Å]	2.200	2.200
Rmerge	0.108	0.535
Number of reflections	19703
<I/σ(I)>	17.7	2
Completeness [%]	99.2	92
Redundancy	6.2	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	22% PEG-3350, 0.1 M HEPES pH 7.5, and 10% (v/v) isopropanol; 2,6-dimethyl-4-heptyl-beta-D-maltopyranoside (Hampton detergent screen 2, No. 3), VAPOR DIFFUSION, HANGING DROP, temperature 277K