1HVY
Human thymidylate synthase complexed with dUMP and Raltitrexed, an antifolate drug, is in the closed conformation
Experimental procedure
実験手法 | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 120 |
Detector technology | IMAGE PLATE |
Collection date | 1998-06-15 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 |
格子定数 [Å] | 68.849, 70.495, 74.533 |
格子定数 [度] | 70.23, 83.29, 73.28 |
精密化法
残基 | 20.090 - 1.900 |
R因子 | 0.201 |
Rwork | 0.201 |
R-free | 0.24400 |
Structure solution method | MOLECULAR REPLACEMENT |
結合長の平均二乗偏差(RMSD) [Å] | 0.008 |
結合角の平均二乗偏差(RMSD) [度] | 1.400 |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Quality characteristics
Overall | Outer shell | |
分解能 [Å] (低) | 6.000 | 1.960 |
分解能 [Å] (高) | 1.900 | 1.900 |
Rmerge_l_obs | 0.072 | 0.340 |
Total number of observations | 229821 * | |
独立反射数 | 89364 | |
<I/σ(I)> | 11.8 | |
完全性 [%] | 95.0 | 87 |
冗長性 | 2.4 |
結晶化条件
結晶ID | 方法 | pH | 温度 | 溶液条件 |
1 | VAPOR DIFFUSION, HANGING DROP | 8.8 | 298 | PEG 4000, EDTA, Tris buffer, Ammonium Sulfate , pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
文献の結晶化試薬
ID | 結晶ID | 溶液 | 試薬名 | 濃度 (単位) (単位) | 詳細 |
1 | 1 | drop | protein | 2.65 (mg/ml) | |
10 | 1 | reservoir | 2-mercaptoethanol | 20 (mM) | |
11 | 1 | reservoir | Tris-HCl | 100 (mM) | pH7.6 |
2 | 1 | drop | EDTA | 0.5 (mM) | |
3 | 1 | drop | 2-mercaptoethanol | 15 (mM) | |
4 | 1 | drop | Tris-base | 100 (mM) | pH8.8 |
5 | 1 | drop | PEG4000 | 20 (%) | |
6 | 1 | drop | ammonium sulfate | 1 (%sat) | |
7 | 1 | drop | Tris-HCl | 50 (mM) | |
8 | 1 | reservoir | PEG4000 | 40 (%) | |
9 | 1 | reservoir | ammonium sulfate | 2 (%sat) |