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% |