28IS
structure of InhA from Mycobacterium tuberculosis in complex with (E)-2-(4-(4-hexyl-2-hydroxyphenoxy)benzylidene)hydrazine-1-carbothioamide (compound 6a)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-02-24 |
| Detector | DECTRIS EIGER2 X CdTe 16M |
| Wavelength(s) | 0.91165 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 123.480, 93.370, 101.500 |
| Unit cell angles | 90.00, 104.92, 90.00 |
Refinement procedure
| Resolution | 30.830 - 2.121 |
| R-factor | 0.1836 |
| Rwork | 0.183 |
| R-free | 0.19940 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.910 |
| Data reduction software | autoPROC (1.0.5) |
| Data scaling software | XSCALE |
| Phasing software | BUSTER (2.10.4) |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 98.078 | 98.078 | 2.158 |
| High resolution limit [Å] | 2.121 | 5.757 | 2.121 |
| Rmerge | 0.080 | 0.032 | 0.694 |
| Rmeas | 0.089 | 0.035 | 0.766 |
| Rpim | 0.038 | 0.015 | 0.320 |
| Total number of observations | 326121 | 16624 | 18264 |
| Number of reflections | 60749 | 3208 | 3161 |
| <I/σ(I)> | 13.73 | 35.62 | 2.7 |
| Completeness [%] | 96.3 | 99 | 99.9 |
| Redundancy | 5.37 | 5.18 | 5.78 |
| CC(1/2) | 0.998 | 0.999 | 0.683 |
| Anomalous redundancy | 2.8 | 2.7 | 2.9 |
| CC(ano) | -0.177 | -0.302 | -0.038 |
| |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 6 mM |
