4TLR

NS5b in complex with lactam-thiophene carboxylic acids

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	2010-09-19
Detector	PSI PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	59.410, 68.060, 143.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.860 - 1.860
R-factor	0.1678
Rwork	0.166
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.990
Data scaling software	XSCALE
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.860	71.860	2.070
High resolution limit [Å]	1.860	4.150	1.860
Rmerge	0.112	0.061	0.408
Rpim	0.044	0.025	0.160
Total number of observations	366030	33280	103869
Number of reflections	50197
<I/σ(I)>	13	27.9	4.5
Completeness [%]	100.0	100	100
Redundancy	7.3	7	7.4
CC(1/2)	0.997	0.997	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		273	0.25-05M (NH4)2HCitrate, 28-31% PEG 3350