28IV
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)-3-chlorobenzylidene)hydrazine-1-carbothioamide (compound 6d)
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] | 121 |
| Detector technology | PIXEL |
| Collection date | 2023-05-15 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.87313 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 125.730, 92.130, 103.980 |
| Unit cell angles | 90.00, 107.43, 90.00 |
Refinement procedure
| Resolution | 99.207 - 1.958 |
| R-factor | 0.1768 |
| Rwork | 0.176 |
| R-free | 0.19680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1eny |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.920 |
| 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] | 99.207 | 99.207 | 1.991 |
| High resolution limit [Å] | 1.958 | 5.313 | 1.958 |
| Rmerge | 0.090 | 0.041 | 1.150 |
| Rmeas | 0.097 | 0.044 | 1.241 |
| Rpim | 0.037 | 0.017 | 0.464 |
| Total number of observations | 563012 | 27631 | 28108 |
| Number of reflections | 80986 | 4151 | 3979 |
| <I/σ(I)> | 13.06 | 35.13 | 1.93 |
| Completeness [%] | 99.4 | 99.1 | 99.2 |
| Redundancy | 6.95 | 6.66 | 7.06 |
| CC(1/2) | 0.998 | 0.999 | 0.694 |
| Anomalous redundancy | 3.5 | 3.5 | 3.6 |
| CC(ano) | -0.278 | -0.370 | -0.032 |
| |DANO|/σ(DANO) | 0.8 | 0.6 | 0.8 |
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+ 2.8 mM, Compound 2.5 mM |
