6FFN

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	2014-07-25
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.99988
Spacegroup name	P 32 2 1
Unit cell lengths	77.459, 77.459, 87.863
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.750
R-factor	0.1501
Rwork	0.149
R-free	0.16950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xya
RMSD bond length	0.010
RMSD bond angle	1.602
Data reduction software	XDS
Data scaling software	Aimless (0.3.3)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.080	67.080	2.020
High resolution limit [Å]	1.750	3.500	1.750
Rmerge	0.126	0.044	0.669
Rmeas	0.133	0.046	0.707
Rpim	0.043	0.015	0.228
Number of reflections	31250	4109	10798
<I/σ(I)>	15.4
Completeness [%]	100.0	100	100
Redundancy	9.7	9.3	9.7
CC(1/2)	0.999	0.999	0.922

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,