6C0O
Crystal structure of HIV-1 K103N mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-07-06 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 162.588, 73.040, 109.339 |
Unit cell angles | 90.00, 100.75, 90.00 |
Refinement procedure
Resolution | 43.445 - 1.901 |
R-factor | 0.1796 |
Rwork | 0.178 |
R-free | 0.20870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4g1q |
RMSD bond length | 0.008 |
RMSD bond angle | 0.794 |
Data reduction software | XDS (June 1, 2017) |
Data scaling software | XDS (June 1, 2017) |
Phasing software | PHENIX (1.12_2829) |
Refinement software | PHENIX ((1.12_2829)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.020 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.034 | 1.125 |
Rmeas | 0.040 | 1.335 |
Number of reflections | 98210 | 15735 |
<I/σ(I)> | 16.63 | 0.98 |
Completeness [%] | 99.1 | 98.8 |
Redundancy | 3.4 | 3.5 |
CC(1/2) | 1.000 | 0.395 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 50 mM MES buffer (pH 6.0-6.6), 10% (v/v) polyethylene glycol (PEG) 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 10 mM spermine |