4TN2
NS5b in complex with lactam-thiophene carboxylic acids
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E DW |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2009-09-01 |
Detector | RIGAKU |
Wavelength(s) | 1.54 |
Spacegroup name | P 65 |
Unit cell lengths | 159.191, 159.191, 71.226 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.900 - 2.700 |
R-factor | 0.2218 |
Rwork | 0.220 |
R-free | 0.24660 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.150 |
Data reduction software | XDS (0.1.27) |
Data scaling software | XSCALE |
Refinement software | BUSTER-TNT (BUSTER 2.11.4) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 79.600 | 79.600 | 2.890 |
High resolution limit [Å] | 2.670 | 7.070 | 2.670 |
Rmerge | 0.193 | 0.045 | 0.429 |
Rpim | 0.054 | 0.012 | 0.167 |
Total number of observations | 380742 | 24489 | 40800 |
Number of reflections | 29058 | ||
<I/σ(I)> | 26.2 | 74.7 | 5.3 |
Completeness [%] | 99.1 | 99.9 | 95.5 |
Redundancy | 13.1 | 14.7 | 7.2 |
CC(1/2) | 0.993 | 0.995 | 0.889 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 7.5 | 298 | 85mM Hepes, pH7.5, 1.7% PEG400, 1.7 MAS, 15% Glycerol |