6W42
HIV Integrase core domain in complex with inhibitor 2-(5-methyl-2-(2-(thiophen-2-yl)ethynyl)-1-benzofuran-3-yl)acetic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2015-03-24 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 46.180, 46.180, 139.430 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.780 - 2.260 |
R-factor | 0.21406 |
Rwork | 0.208 |
R-free | 0.25932 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.014 |
RMSD bond angle | 1.915 |
Data reduction software | Aimless |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 32.760 | 2.330 |
High resolution limit [Å] | 2.260 | 2.260 |
Rmerge | 0.050 | 0.181 |
Rmeas | 0.057 | 0.207 |
Rpim | 0.027 | 0.100 |
Number of reflections | 7718 | 698 |
<I/σ(I)> | 15.3 | 7.1 |
Completeness [%] | 100.0 | |
Redundancy | 4.4 | |
CC(1/2) | 0.998 | 0.987 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 2.2 M ammonium sulfate, 100 mM potassium iodide |