4B71
Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-02-08 |
Detector | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 91.127, 110.028, 142.501 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 87.090 - 2.500 |
R-factor | 0.18659 |
Rwork | 0.182 |
R-free | 0.27443 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1cu1 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.319 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | CSEARCH |
Refinement software | REFMAC (5.7.0025) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 91.130 | 2.560 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.090 | 0.710 |
Number of reflections | 158043 | |
<I/σ(I)> | 9.3 | 1.8 |
Completeness [%] | 98.6 | 99.6 |
Redundancy | 3.2 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 0.2 M 2-(N-MORPHOLINO)ETHANESULFONIC ACID (MES)-NAOH PH 6.6, 14-20% W/V POLYETHYLENE GLYCOL (PEG) 6000, 10% W/V 2-METHYL-2,4-PENTANDIOL (MPD) |