2XNI
Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-07-17 |
Detector | ADSC CCD |
Spacegroup name | H 3 2 |
Unit cell lengths | 233.289, 233.289, 78.067 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 117.040 - 3.300 |
R-factor | 0.20444 |
Rwork | 0.202 |
R-free | 0.24922 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.009 |
RMSD bond angle | 1.270 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 117.000 | 3.480 |
High resolution limit [Å] | 3.300 | 3.300 |
Rmerge | 0.220 | 0.760 |
Number of reflections | 12273 | |
<I/σ(I)> | 2.8 | 1.1 |
Completeness [%] | 99.8 | 99.8 |
Redundancy | 3.4 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | pH 6.5 |