3SJI

crystal structure of CVA16 3C in complex with Rupintrivir (AG7088)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-10-26
Detector	RIGAKU RAXIS VII
Spacegroup name	P 43
Unit cell lengths	40.406, 40.406, 98.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.571 - 1.798
R-factor	0.1812
Rwork	0.179
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sj8
RMSD bond length	0.004
RMSD bond angle	0.869
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.798	1.800
Rmerge	0.073	0.416
Number of reflections	14147
<I/σ(I)>	20.5	2.932
Completeness [%]	96.0	86.5
Redundancy	5.2	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	0.1 M sodium acetate, pH 4.6, 0.1 M magnesium chloride, 25% w/v PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K