4TN2

NS5b in complex with lactam-thiophene carboxylic acids

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-09-01
Detector	RIGAKU
Wavelength(s)	1.54
Spacegroup name	P 65
Unit cell lengths	159.191, 159.191, 71.226
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.900 - 2.700
R-factor	0.2218
Rwork	0.220
R-free	0.24660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.150
Data reduction software	XDS (0.1.27)
Data scaling software	XSCALE
Refinement software	BUSTER-TNT (BUSTER 2.11.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.600	79.600	2.890
High resolution limit [Å]	2.670	7.070	2.670
Rmerge	0.193	0.045	0.429
Rpim	0.054	0.012	0.167
Total number of observations	380742	24489	40800
Number of reflections	29058
<I/σ(I)>	26.2	74.7	5.3
Completeness [%]	99.1	99.9	95.5
Redundancy	13.1	14.7	7.2
CC(1/2)	0.993	0.995	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	298	85mM Hepes, pH7.5, 1.7% PEG400, 1.7 MAS, 15% Glycerol