6DZ4
Crystal structure of Salmonella typhimurium Tryptophan Synthase with sodium ion at the metal coordination site and (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine at the beta-site
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 12.3.1 |
Synchrotron site | ALS |
Beamline | 12.3.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-04-19 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97930 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 182.509, 59.300, 67.325 |
Unit cell angles | 90.00, 94.69, 90.00 |
Refinement procedure
Resolution | 28.940 - 1.450 |
R-factor | 0.1488 |
Rwork | 0.147 |
R-free | 0.18560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4hn4 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.376 |
Data reduction software | MOSFLM (7.2.2) |
Data scaling software | SCALA (3.2.22) |
Phasing software | MOLREP (11.6.03) |
Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.530 |
High resolution limit [Å] | 1.450 | 1.450 |
Rmerge | 0.085 | 0.632 |
Rmeas | 0.094 | 0.045 |
Rpim | 0.039 | 0.018 |
Total number of observations | 710786 | 96459 |
Number of reflections | 126505 | 18128 |
<I/σ(I)> | 9.9 | 2.2 |
Completeness [%] | 99.5 | 98.1 |
Redundancy | 5.6 | 5.3 |
CC(1/2) | 0.998 | 0.859 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 297 | 50mM Bicine-NaOH, pH 7.8, containing 9% PEG3350, 50mM NaCl, 2mM spermine |