8FG8
Catalytic domain of GtfB in complex with inhibitor 2-[(2,4,5-Trihydroxyphenyl)methylidene]-1-benzofuran-3-one
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 | 2019-08-13 |
Detector | DECTRIS EIGER2 S 16M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 43 2 2 |
Unit cell lengths | 150.455, 150.455, 304.948 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 73.040 - 2.350 |
R-factor | 0.20675 |
Rwork | 0.205 |
R-free | 0.23255 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3aie |
RMSD bond length | 0.005 |
RMSD bond angle | 1.368 |
Data reduction software | XDS (Version Mar 15, 2019) |
Data scaling software | Aimless |
Phasing software | PHASER (2.8.3) |
Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 87.250 | 2.390 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.191 | |
Rmeas | 0.202 | |
Rpim | 0.065 | 0.712 |
Total number of observations | 1293084 | |
Number of reflections | 142674 | 7062 |
<I/σ(I)> | 8.1 | |
Completeness [%] | 98.5 | |
Redundancy | 9.1 | 9.3 |
CC(1/2) | 0.995 | 0.350 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 295 | 2 M ammonium sulfate, 0.1 M Bis-Tris, apo- crystals soaked 5-10 mins with inhibitor HA5 (20 mM aqueous stock solution; 1-2 mM final concentration) |