28IP
structure of InhA from Mycobacterium tuberculosis in complex with 4-(4-hexyl-2-hydroxyphenoxy)benzaldehyde (compound 5a) - spacegroup C2
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 | 2022-02-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97926 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 125.680, 91.800, 103.170 |
| Unit cell angles | 90.00, 105.92, 90.00 |
Refinement procedure
| Resolution | 73.100 - 1.588 |
| R-factor | 0.159 |
| Rwork | 0.158 |
| R-free | 0.17120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.000 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 73.103 | 73.103 | 1.616 |
| High resolution limit [Å] | 1.588 | 4.311 | 1.588 |
| Rmerge | 0.059 | 0.028 | 1.038 |
| Rmeas | 0.064 | 0.030 | 1.123 |
| Rpim | 0.025 | 0.011 | 0.426 |
| Total number of observations | 934007 | 50317 | 49750 |
| Number of reflections | 141778 | 7706 | 7307 |
| <I/σ(I)> | 17.48 | 49.67 | 1.97 |
| Completeness [%] | 93.6 | 99.7 | 97.1 |
| Redundancy | 6.59 | 6.53 | 6.81 |
| CC(1/2) | 0.999 | 0.999 | 0.638 |
| Anomalous redundancy | 3.4 | 3.4 | 3.4 |
| CC(ano) | -0.234 | -0.304 | -0.019 |
| |DANO|/σ(DANO) | 0.7 | 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+ 28 mM Compound 28 mM |
