3UDL

3-heterocyclyl quinolone bound to HCV NS5B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	77
Detector technology	CCD
Collection date	2005-07-07
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	101.746, 101.863, 250.867
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.913 - 2.174
R-factor	0.1966
Rwork	0.191
R-free	0.24320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.688
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR (2.2)
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.096	0.043	0.401
Number of reflections	133011
<I/σ(I)>	7.8
Completeness [%]	98.2	99.9	83.4
Redundancy	6.4	7.2	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.1	291	16% PEG 4K, 10% glycerol, 5 mM beta-mercaptoethanol, 0.3 M NaCl, 0.1 M NaAcetate, pH 5.1, VAPOR DIFFUSION, temperature 291K