28LM
structure of InhA from Mycobacterium tuberculosis in complex with 4-(4-((4-butyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)-3-fluorobenzaldehyde (compound 5f)
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] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-11-26 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.885602 |
| Spacegroup name | P 1 |
| Unit cell lengths | 67.690, 76.230, 109.210 |
| Unit cell angles | 86.71, 72.16, 90.09 |
Refinement procedure
| Resolution | 76.090 - 1.960 |
| R-factor | 0.1969 |
| Rwork | 0.196 |
| R-free | 0.22010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| 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] | 76.090 | 76.089 | 1.994 |
| High resolution limit [Å] | 1.960 | 5.320 | 1.960 |
| Rmerge | 0.144 | 0.052 | 0.767 |
| Rmeas | 0.172 | 0.061 | 0.908 |
| Rpim | 0.092 | 0.032 | 0.480 |
| Total number of observations | 25705 | 25317 | |
| Number of reflections | 145519 | 7379 | 7257 |
| <I/σ(I)> | 6.55 | 17.46 | 1.65 |
| Completeness [%] | 97.8 | 98.9 | 97.1 |
| Redundancy | 3.39 | 3.48 | 3.49 |
| CC(1/2) | 0.991 | 0.997 | 0.636 |
| Anomalous redundancy | 1.8 | 1.8 | |
| CC(ano) | -0.127 | -0.034 | |
| |DANO|/σ(DANO) | 0.8 | 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+ 1.4 mM Compound 2.5 mM |
