5EQR

Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease in complex with danoprevir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-13
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5
Spacegroup name	P 21 21 21
Unit cell lengths	54.970, 58.494, 59.985
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.328 - 1.960
R-factor	0.1684
Rwork	0.165
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.336
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	1.960	4.220	1.960
Rmerge	0.090	0.053	0.355
Total number of observations	60292
Number of reflections	14041
<I/σ(I)>	7.7
Completeness [%]	96.8	98.9	85.2
Redundancy	4.3	4.1	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	100mM MES buffer pH 6.5, 4% (w/v) ammonium sulfate, 20-26% PEG 3350