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
| 実験手法 | 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 |
| 格子定数 [Å] | 182.509, 59.300, 67.325 |
| 格子定数 [度] | 90.00, 94.69, 90.00 |
精密化法
| 残基 | 28.940 - 1.450 |
| R因子 | 0.1488 |
| Rwork | 0.147 |
| R-free | 0.18560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4hn4 |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.007 |
| 結合角の平均二乗偏差(RMSD) [度] | 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) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 30.000 | 1.530 |
| 分解能 [Å] (高) | 1.450 | 1.450 |
| Rmerge_l_obs | 0.085 | 0.632 |
| Rmeas | 0.094 | 0.045 |
| Rpim | 0.039 | 0.018 |
| Total number of observations | 710786 | 96459 |
| 独立反射数 | 126505 | 18128 |
| <I/σ(I)> | 9.9 | 2.2 |
| 完全性 [%] | 99.5 | 98.1 |
| 冗長性 | 5.6 | 5.3 |
| CC(1/2) | 0.998 | 0.859 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 297 | 50mM Bicine-NaOH, pH 7.8, containing 9% PEG3350, 50mM NaCl, 2mM spermine |
