7ZM4
Crystal structure of HsaD from Mycobacterium tuberculosis in complex with Cyclipostin-like inhibitor CyC31
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-25 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.978565 |
| Spacegroup name | P 2 2 21 |
| Unit cell lengths | 76.684, 87.224, 105.725 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.210 - 1.620 |
| R-factor | 0.1846 |
| Rwork | 0.184 |
| R-free | 0.20220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7zjt |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.368 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.210 | 45.210 | 1.640 |
| High resolution limit [Å] | 1.620 | 8.850 | 1.620 |
| Rmerge | 0.081 | 0.050 | 1.466 |
| Rmeas | 0.084 | 0.052 | 1.528 |
| Rpim | 0.023 | 0.015 | 0.424 |
| Total number of observations | 7605 | 51551 | |
| Number of reflections | 91211 | 649 | 4202 |
| <I/σ(I)> | 17.2 | 44.7 | 1.9 |
| Completeness [%] | 99.7 | 99.2 | 94.7 |
| Redundancy | 13.5 | 11.7 | 12.3 |
| CC(1/2) | 0.999 | 0.998 | 0.738 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | MES Na 0.1 M NH4SO4 1.55 M PEG400 6.88% |
