6C73
Tryptophan synthase Q114A mutant (internal aldimine state) in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) with cesium ion bound in 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 | 2017-11-07 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 181.609, 58.980, 67.150 |
Unit cell angles | 90.00, 94.40, 90.00 |
Refinement procedure
Resolution | 19.820 - 1.650 |
R-factor | 0.1406 |
Rwork | 0.138 |
R-free | 0.18290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht3 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.535 |
Data reduction software | iMOSFLM (7.2.1) |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP (11.6.02) |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 19.810 | 1.740 |
High resolution limit [Å] | 1.650 | 5.220 | 1.650 |
Rmerge | 0.041 | 0.022 | 0.180 |
Rmeas | 0.062 | 0.044 | 0.253 |
Rpim | 0.032 | 0.023 | 0.135 |
Number of reflections | 85206 | 2756 | 12323 |
<I/σ(I)> | 15.1 | 3.9 | |
Completeness [%] | 99.9 | 98.2 | 99.6 |
Redundancy | 3.5 | 3.6 | 3.4 |
CC(1/2) | 0.998 | 0.961 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 298 | 100 mM Bicine-CsOH, pH 7.8, 5-10% PEG8000, 1 mM DTT, 1 mM EDTA, 2 mM F9F |