7D5L

Discovery of BMS-986144, a Third Generation, Pan Genotype NS3/4A Protease Inhibitor for the Treatment of Hepatitis C Virus Infection

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-14
Detector	RAYONIX MX-225
Wavelength(s)	1.000
Spacegroup name	P 1
Unit cell lengths	46.526, 61.635, 76.374
Unit cell angles	90.42, 105.12, 93.65

Refinement procedure

Resolution	21.270 - 2.150
R-factor	0.195
Rwork	0.192
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.160
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.230
High resolution limit [Å]	2.150	4.630	2.150
Rmerge	0.069	0.029	0.435
Total number of observations	96616
Number of reflections	43830	4428	4386
<I/σ(I)>	7.2
Completeness [%]	98.2	99.5	97.1
Redundancy	2.2	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	50mM Ammonium sulphate, 0.1M MES pH6.0, 20% PEG 3350