28IW
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)benzylidene)hydrazine-1-carbothioamide (compound 6e)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.65004 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 125.180, 92.610, 102.220 |
| Unit cell angles | 90.00, 104.48, 90.00 |
Refinement procedure
| Resolution | 73.587 - 1.958 |
| R-factor | 0.1744 |
| Rwork | 0.173 |
| R-free | 0.19800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| 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] | 73.587 | 73.587 | 1.992 |
| High resolution limit [Å] | 1.958 | 5.314 | 1.958 |
| Rmerge | 0.070 | 0.039 | 0.539 |
| Rmeas | 0.076 | 0.042 | 0.621 |
| Rpim | 0.029 | 0.015 | 0.299 |
| Total number of observations | 512915 | 30274 | 9341 |
| Number of reflections | 77050 | 4180 | 2387 |
| <I/σ(I)> | 16.15 | 37.91 | 2.08 |
| Completeness [%] | 94.8 | 99.9 | 59.2 |
| Redundancy | 6.66 | 7.24 | 3.91 |
| CC(1/2) | 0.999 | 0.999 | 0.697 |
| Anomalous redundancy | 3.4 | 3.8 | 2.0 |
| CC(ano) | -0.164 | 0.054 | -0.031 |
| |DANO|/σ(DANO) | 0.7 | 0.7 | 0.6 |
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 |
