5G0T
InhA in complex with a DNA encoded library hit
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-05-21 |
Detector | DECTRIS PILATUS |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 65.166, 112.069, 67.847 |
Unit cell angles | 90.00, 98.43, 90.00 |
Refinement procedure
Resolution | 67.110 - 1.540 |
R-factor | 0.161 |
Rwork | 0.160 |
R-free | 0.18180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d0r |
RMSD bond length | 0.010 |
RMSD bond angle | 0.980 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | AMoRE |
Refinement software | BUSTER (2.11.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 67.100 | 1.680 |
High resolution limit [Å] | 1.540 | 1.540 |
Rmerge | 0.070 | 0.560 |
Number of reflections | 128781 | |
<I/σ(I)> | 12 | 2.6 |
Completeness [%] | 90.2 | 89.8 |
Redundancy | 3.8 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.2 | pH 7.2 |