28LL
structure of InhA from Mycobacterium tuberculosis in complex with 4-(4-((4-butyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)benzaldehyde (compound 5e)
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 | 2023-03-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979261 |
| Spacegroup name | P 1 |
| Unit cell lengths | 68.070, 75.430, 108.950 |
| Unit cell angles | 87.05, 72.03, 90.06 |
Refinement procedure
| Resolution | 103.480 - 2.102 |
| R-factor | 0.2048 |
| Rwork | 0.203 |
| R-free | 0.23070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.910 |
| 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] | 103.480 | 103.480 | 2.139 |
| High resolution limit [Å] | 2.102 | 5.706 | 2.102 |
| Rmerge | 0.082 | 0.037 | 0.583 |
| Rmeas | 0.099 | 0.044 | 0.695 |
| Rpim | 0.054 | 0.024 | 0.376 |
| Total number of observations | 364248 | 18381 | 19041 |
| Number of reflections | 113237 | 5740 | 5800 |
| <I/σ(I)> | 10.12 | 24.23 | 2.18 |
| Completeness [%] | 94.5 | 96 | 96.5 |
| Redundancy | 3.22 | 3.2 | 3.28 |
| CC(1/2) | 0.996 | 0.997 | 0.673 |
| Anomalous redundancy | 1.7 | 1.7 | 1.7 |
| CC(ano) | -0.279 | -0.527 | -0.020 |
| |DANO|/σ(DANO) | 0.8 | 0.7 | 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 |
