4Y1D
Cyclic hexapeptide cyc[NdPopPKID] in complex with HIV-1 integrase core domain
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-07-13 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.95369 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.800, 62.600, 82.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.500 - 1.930 |
R-factor | 0.18903 |
Rwork | 0.187 |
R-free | 0.23091 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3wne |
RMSD bond length | 0.018 |
RMSD bond angle | 2.056 |
Data reduction software | XDS |
Data scaling software | XDS |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.030 |
High resolution limit [Å] | 1.930 | 1.930 |
Rmerge | 0.051 | |
Number of reflections | 23862 | |
<I/σ(I)> | 21.07 | |
Completeness [%] | 94.3 | 95.2 |
Redundancy | 6.72 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.8M AMMONIUM SULFATE, 0.15M SODIUM CITRATE, 5MM CADMIUM CHLORIDE, PH 4.6 |