6DIS

Crystal structure of HCV NS3/4A protease in complex with P4-1 (AJ-71)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-22
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	55.607, 58.628, 59.966
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.171 - 1.921
R-factor	0.1891
Rwork	0.187
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.010
RMSD bond angle	1.020
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]	23.171	2.070
High resolution limit [Å]	1.921	1.921
Number of reflections	14999
<I/σ(I)>	19.8
Completeness [%]	96.7
Redundancy	7.1

Crystallization Conditions

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