3EYD
Structure of HCV NS3-4A Protease with an Inhibitor Derived from a Boronic Acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-04-07 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.000 |
Spacegroup name | H 3 2 |
Unit cell lengths | 224.483, 224.483, 75.786 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 8.000 - 2.300 |
Rwork | 0.180 |
R-free | 0.25600 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | HCV NS3(1-181)S139A - NS4a pdb2o8m.ent |
RMSD bond length | 0.009 |
RMSD bond angle | 2.019 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | X-PLOR |
Refinement software | X-PLOR (98.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.200 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.075 | 0.288 |
Number of reflections | 28576 | |
<I/σ(I)> | 13.5 | 2 |
Completeness [%] | 71.6 | 20.6 |
Redundancy | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | Crystallization was performed by the vapor diffusion method using hanging drops (4 L protein solution mixed with 4 L (0.75 - 1.00) M NaCl - 0.1 M MES - 0.1 M Na/K PO4, pH 5.6 - 6.2) suspended over 1 mL reservoir solutions of (1.25 - 1.50) M NaCl - 0.1 M MES - 0.1 M Na/K PO4 - 5 mM -mercaptoethanol, pH 5.6-6.2. The trays were set at 4oC for 5-7 days to control nucleation, followed by incubation for 3 weeks at 12oC to maximize crystal growth., VAPOR DIFFUSION, HANGING DROP, temperature 277, then 285K |