5EQS

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-09
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5
Spacegroup name	P 21 21 21
Unit cell lengths	39.115, 60.334, 79.646
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.328 - 1.839
R-factor	0.1979
Rwork	0.193
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m5n
RMSD bond length	0.015
RMSD bond angle	1.621
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.549	26.549	1.890
High resolution limit [Å]	1.839	8.220	1.839
Rmerge		0.057	0.446
Rmeas	0.106
Rpim	0.047	0.028	0.367
Total number of observations	69630	1078	1524
Number of reflections	15651
<I/σ(I)>	10.2	20.7	2
Completeness [%]	92.0	97	59.1
Redundancy	4.4	4.7	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	20 to 26% PEG-3350, 0.1 M sodium MES buffer at pH 6.5, and 4% ammonium sulfate