6DIT

Crystal structure of HCV NS3/4A protease in complex with P4-2 (JZ01-19)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-14
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	55.331, 58.562, 59.813
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.078 - 1.789
R-factor	0.1837
Rwork	0.181
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.004
RMSD bond angle	0.847
Data scaling software	HKL-3000 (703x)
Phasing software	PHASER
Refinement software	PHENIX (1.12-2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.078	1.883
High resolution limit [Å]	1.789	1.789
Number of reflections	18610
<I/σ(I)>	14.5
Completeness [%]	98.1
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	100 mM MES Buffer pH 6.5, 4% (W/V) Ammonium Sulfate, 20-26% PEG 3350