5EPY
Crystal structure of HCV NS3/4A protease A156T variant in complex with 5172-mcP1P3 (MK-5172 P1-P3 macrocyclic analogue)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-03-14 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97857 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.994, 58.440, 60.089 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.000 - 2.300 |
R-factor | 0.1756 |
Rwork | 0.173 |
R-free | 0.21670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3m5m |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.000 | 35.000 | 2.380 |
High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
Rmerge | 0.068 | 0.043 | 0.200 |
Total number of observations | 39511 | ||
Number of reflections | 9070 | ||
<I/σ(I)> | 9.1 | ||
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 4.4 | 4 | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 100mM MES buffer pH 6.5, 4% (w/v) ammonium sulfate, 20-26% PEG 3350 |