6DIR

Crystal structure of HCV NS3/4A protease in complex with P4-P5-2 (AJ-67)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2017-10-12
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	55.147, 59.810, 58.465
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.573 - 1.751
R-factor	0.1483
Rwork	0.146
R-free	0.19250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.009
RMSD bond angle	1.277
Data scaling software	HKL-3000 (703x)
Phasing software	PHASER (1.12-2829)
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.573	1.843
High resolution limit [Å]	1.751	1.751
Number of reflections	19508
<I/σ(I)>	8.8
Completeness [%]	97.0
Redundancy	6.1

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