7KA1
1.60 Angstrom resolution crystal structure of the beta-Q114A mutant Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the alpha-site, aminoacrylate at the beta site, and cesium ion at the metal coordination site
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2020-02-05 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 183.730, 60.890, 67.310 |
Unit cell angles | 90.00, 94.85, 90.00 |
Refinement procedure
Resolution | 29.350 - 1.600 |
R-factor | 0.1564 |
Rwork | 0.155 |
R-free | 0.18540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6d0v |
Data reduction software | iMOSFLM (7.2.2) |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER (2.6.1) |
Refinement software | PHENIX (1.18.2-3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 91.536 | 29.345 | 1.690 |
High resolution limit [Å] | 1.600 | 5.060 | 1.600 |
Rmerge | 0.056 | 0.036 | 0.260 |
Rmeas | 0.079 | 0.056 | 0.358 |
Rpim | 0.041 | 0.030 | 0.186 |
Total number of observations | 11280 | 37499 | |
Number of reflections | 86059 | 3090 | 10590 |
<I/σ(I)> | 10.1 | 18.9 | 3.2 |
Completeness [%] | 88.3 | 97 | 74.8 |
Redundancy | 3.6 | 3.7 | 3.5 |
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, pH 7.6 |