28IX
structure of InhA from Mycobacterium tuberculosis in complex with (E)-2-(4-(4-((4-butyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)-3-fluorobenzylidene)hydrazine-1-carbothioamide (compound 6f)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-04 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.91165 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 125.640, 92.930, 102.790 |
| Unit cell angles | 90.00, 104.32, 90.00 |
Refinement procedure
| Resolution | 99.597 - 1.871 |
| R-factor | 0.173 |
| Rwork | 0.172 |
| R-free | 0.19010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.930 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 99.597 | 99.597 | 1.904 |
| High resolution limit [Å] | 1.871 | 5.079 | 1.871 |
| Rmerge | 0.091 | 0.043 | 1.488 |
| Rmeas | 0.097 | 0.046 | 1.576 |
| Rpim | 0.033 | 0.016 | 0.515 |
| Total number of observations | 823207 | 39850 | 43429 |
| Number of reflections | 94239 | 4813 | 4739 |
| <I/σ(I)> | 12.37 | 35.22 | 1.46 |
| Completeness [%] | 99.9 | 99.3 | 100 |
| Redundancy | 8.74 | 8.28 | 9.16 |
| CC(1/2) | 0.999 | 0.999 | 0.620 |
| Anomalous redundancy | 4.4 | 4.3 | 4.6 |
| CC(ano) | -0.195 | -0.238 | 0.003 |
| |DANO|/σ(DANO) | 0.8 | 0.6 | 0.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 293 | PEG 4000 14 % (w/v) ADA buffer 0.1 M Ammonium Acetate 0.1 M DMSO 5 % (v/v) NAD+ 1.4 mM Compound 2.5 mM |
