5UV5
Crystal Structure of a 2-Hydroxyisoquinoline-1,3-dione RNase H Active Site Inhibitor with Multiple Binding Modes to HIV Reverse Transcriptase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 4.2.2 |
Synchrotron site | ALS |
Beamline | 4.2.2 |
Temperature [K] | 100 |
Detector technology | CMOS |
Collection date | 2015-10-16 |
Detector | RDI CMOS_8M |
Wavelength(s) | 1.00 |
Spacegroup name | P 1 |
Unit cell lengths | 68.990, 88.670, 108.860 |
Unit cell angles | 105.53, 93.41, 110.13 |
Refinement procedure
Resolution | 62.430 - 3.000 |
R-factor | 0.2347 |
Rwork | 0.232 |
R-free | 0.28730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5j1e |
RMSD bond length | 0.009 |
RMSD bond angle | 0.655 |
Data reduction software | XDS (Oct 15, 2015) |
Data scaling software | Aimless (0.5.23) |
Phasing software | PHASER (2.6.1) |
Refinement software | PHENIX (1.11.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 62.430 | 3.110 |
High resolution limit [Å] | 3.000 | 3.000 |
Rmerge | 0.090 | 0.622 |
Rmeas | 0.096 | 0.674 |
Rpim | 0.036 | 0.256 |
Total number of observations | 331908 | |
Number of reflections | 45121 | |
<I/σ(I)> | 18.3 | |
Completeness [%] | 98.0 | 97.1 |
Redundancy | 7.4 | 6.9 |
CC(1/2) | 0.998 | 0.907 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6 | 291 | PEG 3350, SODIUM POTASSIUM PHOSPHATE, ETHYLENE GLYCOL, TRIS |