28IU
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-fluorobenzylidene)hydrazine-1-carbothioamide (compound 6c)
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 | I 41 2 2 |
| Unit cell lengths | 91.657, 91.657, 185.386 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 82.160 - 2.547 |
| R-factor | 0.2029 |
| Rwork | 0.202 |
| R-free | 0.22200 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.900 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.8.2) |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 82.163 | 82.163 | 2.591 |
| High resolution limit [Å] | 2.547 | 6.913 | 2.547 |
| Rmerge | 0.096 | 0.065 | 1.232 |
| Rmeas | 0.099 | 0.067 | 1.301 |
| Rpim | 0.024 | 0.017 | 0.401 |
| Total number of observations | 210871 | 11410 | 6352 |
| Number of reflections | 13335 | 751 | 640 |
| <I/σ(I)> | 17.5 | 42.82 | 1.66 |
| Completeness [%] | 100.0 | 99.6 | 100 |
| Redundancy | 15.81 | 15.19 | 9.93 |
| CC(1/2) | 0.993 | 0.991 | 0.909 |
| Anomalous redundancy | 8.4 | 9.0 | 5.2 |
| CC(ano) | 0.051 | 0.088 | -0.027 |
| |DANO|/σ(DANO) | 0.8 | 1.0 | 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 |
