7JQW
The external aldimine crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-S377A in complex with cesium ion at the metal coordination site. The single beta-Q114 rotamer conformation allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring
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 | 2020-01-16 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 182.714, 58.653, 67.030 |
Unit cell angles | 90.00, 94.98, 90.00 |
Refinement procedure
Resolution | 39.220 - 1.700 |
R-factor | 0.1954 |
Rwork | 0.194 |
R-free | 0.23030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6x0c |
Data reduction software | xia2 (0.6.0) |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP (11.7.02) |
Refinement software | PHENIX (1.18.2-3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 91.012 | 39.222 | 1.840 |
High resolution limit [Å] | 1.700 | 5.530 | 1.750 |
Rmerge | 0.034 | 0.329 | |
Rmeas | 0.118 | 0.060 | 0.411 |
Rpim | 0.068 | 0.033 | 0.238 |
Total number of observations | 6615 | 27451 | |
Number of reflections | 73477 | 2239 | 10170 |
<I/σ(I)> | 4.2 | 6 | 2.7 |
Completeness [%] | 94.6 | 96 | 98.4 |
Redundancy | 2.7 | 3 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 50 mM Bicine-CsOH, 10% PEG 8,000, 4 mM Spermine, pH 8.0 |