3SJ9

crystal structure of the C147A mutant 3C of CVA16 in complex with FAGLRQAVTQ peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-10-28
Detector	RIGAKU RAXIS VII
Spacegroup name	P 43 21 2
Unit cell lengths	62.519, 62.519, 110.093
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.523 - 2.399
R-factor	0.1971
Rwork	0.195
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sj8
RMSD bond length	0.008
RMSD bond angle	0.758
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	2.490
High resolution limit [Å]	2.399	2.400
Rmerge	0.157	0.576
Number of reflections	9106
<I/σ(I)>	20.158	5.067
Completeness [%]	99.9	100
Redundancy	13.7	13.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.1 M HEPES, pH 7.5, 0.2 M lithium sulfate, 25% w/v PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K