28IT
structure of InhA from Mycobacterium tuberculosis in complex with (E)-2-(4-(4-((4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)benzylidene)hydrazine-1-carbothioamide (compound 6b)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-11-02 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.96770 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 90.830, 90.830, 185.070 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.277 - 1.514 |
| R-factor | 0.1624 |
| Rwork | 0.161 |
| R-free | 0.17960 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| 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] | 34.277 | 34.277 | 1.540 |
| High resolution limit [Å] | 1.514 | 4.107 | 1.514 |
| Rmerge | 0.079 | 0.041 | 1.609 |
| Rmeas | 0.082 | 0.042 | 1.654 |
| Rpim | 0.019 | 0.010 | 0.385 |
| Total number of observations | 1085231 | 52117 | 54967 |
| Number of reflections | 60351 | 3242 | 2996 |
| <I/σ(I)> | 21.76 | 60.96 | 2.09 |
| Completeness [%] | 99.9 | 99.3 | 100 |
| Redundancy | 17.98 | 16.08 | 18.35 |
| CC(1/2) | 0.999 | 0.999 | 0.672 |
| Anomalous redundancy | 9.5 | 9.2 | 9.5 |
| CC(ano) | -0.238 | -0.299 | -0.031 |
| |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 |
