7JXF
E. coli TSase complex with a bi-substrate reaction intermediate diastereomer analog
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 173 |
Detector technology | PIXEL |
Collection date | 2017-12-03 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.116 |
Spacegroup name | P 63 |
Unit cell lengths | 125.442, 125.442, 67.049 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 108.640 - 1.500 |
R-factor | 0.1518 |
Rwork | 0.151 |
R-free | 0.17480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6nnr |
RMSD bond length | 0.009 |
RMSD bond angle | 1.261 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 108.640 | 108.640 | 1.540 |
High resolution limit [Å] | 1.500 | 6.720 | 1.500 |
Rmerge | 0.050 | 0.023 | 2.152 |
Rmeas | 0.052 | 0.024 | 2.429 |
Number of reflections | 88818 | 1132 | 3853 |
<I/σ(I)> | 26.24 | 95.13 | 0.5 |
Completeness [%] | 92.7 | 99.9 | 54.7 |
Redundancy | 15.738 | 17.674 | 4.468 |
CC(1/2) | 1.000 | 0.999 | 0.196 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 295 | 8mg/ml protein, 3.3 mM inhibitor, 5mM DTT against 1.35 M NaCitrate, 0.1 M Hepes, pH7.1 |