6FFS

Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-14
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.99988
Spacegroup name	P 32 2 1
Unit cell lengths	77.657, 77.657, 87.855
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.860
R-factor	0.1496
Rwork	0.148
R-free	0.17190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xya
RMSD bond length	0.014
RMSD bond angle	1.693
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.860	87.860	2.080
High resolution limit [Å]	1.860	4.150	1.860
Rmerge	0.104	0.035	0.389
Rmeas	0.110	0.037	0.411
Rpim	0.035	0.012	0.131
Number of reflections	26331	2521	7355
<I/σ(I)>	21.9
Completeness [%]	100.0	100	100
Redundancy	9.8	9.1	9.8
CC(1/2)	0.999	0.999	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	2.0 M Ammonium Sulfate 0.1 M Na Acetate, pH 4.5