6VUY
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT358
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-07-11 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1 |
Spacegroup name | H 3 2 |
Unit cell lengths | 175.047, 175.047, 123.557 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 37.290 - 2.700 |
R-factor | 0.1735 |
Rwork | 0.171 |
R-free | 0.21310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3r1k |
RMSD bond length | 0.005 |
RMSD bond angle | 1.404 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.800 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.117 | 0.558 |
Number of reflections | 19809 | 1944 |
<I/σ(I)> | 12.1 | |
Completeness [%] | 98.0 | 96.8 |
Redundancy | 7.4 | |
CC(1/2) | 0.994 | 0.865 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 100 mM Tris-HCl pH 8.5 adjusted at room temperature, 10% w/v PEG 8000, and 500 mM (NH4)2SO4 |