28IO
structure of InhA from Mycobacterium tuberculosis in complex with 4-(4-((4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)benzaldehyde (compound 5b)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-04-13 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97856 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 126.280, 91.690, 102.680 |
| Unit cell angles | 90.00, 105.24, 90.00 |
Refinement procedure
| Resolution | 24.900 - 1.719 |
| R-factor | 0.1802 |
| Rwork | 0.179 |
| R-free | 0.19800 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.940 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 99.070 | 99.070 | 1.749 |
| High resolution limit [Å] | 1.719 | 4.667 | 1.719 |
| Rmerge | 0.070 | 0.030 | 1.367 |
| Rmeas | 0.076 | 0.032 | 1.472 |
| Rpim | 0.029 | 0.012 | 0.541 |
| Total number of observations | 839482 | 40997 | 42329 |
| Number of reflections | 119102 | 6103 | 5869 |
| <I/σ(I)> | 14.53 | 47.05 | 1.33 |
| Completeness [%] | 99.4 | 99.4 | 98.6 |
| Redundancy | 7.05 | 6.72 | 7.21 |
| CC(1/2) | 0.999 | 0.999 | 0.657 |
| Anomalous redundancy | 3.6 | 3.5 | 3.7 |
| CC(ano) | -0.159 | -0.182 | 0.010 |
| |DANO|/σ(DANO) | 0.8 | 0.7 | 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 5 mM |
