7KH6
1.45 Angstrom resolution internal aldimine crystal structure of the beta-Q114A mutant of TryptophanSynthase in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-03-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9792 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 182.516, 58.931, 67.555 |
Unit cell angles | 90.00, 94.88, 90.00 |
Refinement procedure
Resolution | 36.810 - 1.450 |
R-factor | 0.1605 |
Rwork | 0.158 |
R-free | 0.20070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6c73 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.328 |
Data reduction software | iMOSFLM (7.2.2) |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER (2.6.1) |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 90.927 | 36.783 | 1.530 |
High resolution limit [Å] | 1.450 | 4.590 | 1.450 |
Rmerge | 0.140 | 0.078 | 0.879 |
Rmeas | 0.167 | 0.090 | 1.039 |
Rpim | 0.061 | 0.032 | 0.396 |
Total number of observations | 30300 | 118698 | |
Number of reflections | 126467 | 4125 | 18384 |
<I/σ(I)> | 6.1 | 12.3 | 1.7 |
Completeness [%] | 99.9 | 99.2 | 99.9 |
Redundancy | 6.9 | 7.3 | 6.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.6 | 298 | 50 mM Bicine-CsOH, 9% PEG 8,000, 4 mM Spermine |