3P8O

Crystal structure of HCV NS3/NS4A protease complexed with des-bromine analogue of BI 201335

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 61
Unit cell lengths	94.965, 94.965, 81.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 2.300
Rwork	0.208
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.982
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.048	0.031	0.383
Number of reflections	18452
<I/σ(I)>	23.2
Completeness [%]	98.6	99.6	88.6
Redundancy	10.6	11.1	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	3M NaCl, 0.1M Na Citrate, 2.5% T-butanol, 20mM OBG, 5mM DTT, 3mM sodium azide, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K