7KBN
1.60 Angstrom resolution crystal structure of the beta-Q114A mutant of Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site, and 2-aminophenol quinonoid at the enzyme beta 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 | 2020-01-08 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 184.090, 60.590, 67.330 |
Unit cell angles | 90.00, 94.63, 90.00 |
Refinement procedure
Resolution | 29.310 - 1.600 |
R-factor | 0.1718 |
Rwork | 0.171 |
R-free | 0.19630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6o1h |
Data reduction software | iMOSFLM (7.2.2) |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER (2.6.1) |
Refinement software | PHENIX (1.17.1-3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 91.745 | 29.310 | 1.690 |
High resolution limit [Å] | 1.600 | 5.060 | 1.600 |
Rmerge | 0.038 | 0.017 | 0.294 |
Rmeas | 0.060 | 0.036 | 0.461 |
Rpim | 0.031 | 0.018 | 0.258 |
Total number of observations | 11458 | 41495 | |
Number of reflections | 96913 | 3191 | 13598 |
<I/σ(I)> | 11.9 | 31.1 | 1.9 |
Completeness [%] | 99.3 | 99.6 | 96 |
Redundancy | 3.5 | 3.6 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.6 | 298 | 50 mM Bicine-CsOH, 8% PEG 8,000, 4 mM Spermine, pH 7.6 |