482D
RELEASE OF THE CYANO MOIETY IN THE CRYSTAL STRUCTURE OF N-CYANOMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN COMPLEXED WITH D(CGATCG)
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR571 |
| Temperature [K] | 277 |
| Detector technology | IMAGE PLATE |
| Collection date | 1999-06-15 |
| Detector | MARRESEARCH |
| Spacegroup name | P 41 21 2 |
| 格子定数 [Å] | 28.160, 28.160, 53.400 |
| 格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
| 残基 | 12.600 - 1.540 |
| R因子 | 0.23 |
| Rwork | 0.230 |
| R-free | 0.28000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | SEE REMARK 1 REFERENCE 2 |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.009 |
| 結合角の平均二乗偏差(RMSD) [度] | 0.601 * |
| Data reduction software | MOSFLM |
| Data scaling software | CCP4 ((SCALA)) |
| Phasing software | AMoRE |
| Refinement software | X-PLOR |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 12.600 | 1.570 |
| 分解能 [Å] (高) | 1.540 | 1.540 |
| Rmerge_l_obs | 0.046 | 0.158 |
| 独立反射数 | 3327 | |
| <I/σ(I)> | 9.6 | 3.9 |
| 完全性 [%] | 95.5 | 92.3 |
| 冗長性 | 3.9 | 3.8 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 * | 4 * | CRYSTALS WERE OBTAINED FROM A SOLUTION THAT CONTAINED MPD, LICL, MGCL2, SODIUM CACODYLATE, COBALT HEXAMINE, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
結晶化試薬
| ID | 結晶ID | 濃度 | 試薬名 | 濃度 (単位) | 詳細 |
| 1 | 1 | 1 | MPD | ||
| 2 | 1 | 1 | LICL | ||
| 3 | 1 | 1 | MGCL2 | ||
| 4 | 1 | 1 | SODIUM CACODYLATE | ||
| 5 | 1 | 1 | [CO(NH3)6]CL3 | ||
| 6 | 1 | 2 | MPD |
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 | d(CGATCG) | 2.2 (mM) | |
| 2 | 1 | drop | drug | 3.3 (mM) | |
| 3 | 1 | drop | dimethylsulfoxide | 23 (%) | |
| 4 | 1 | drop | sodium cacodylate | 73 (mM) | |
| 5 | 1 | drop | 40 (mM) | ||
| 6 | 1 | drop | 20 (mM) | ||
| 7 | 1 | drop | cobalt hexamine | 20 (mM) | |
| 8 | 1 | drop | MPD | 10 (%(v/v)) | |
| 9 | 1 | reservoir | MPD | 35 (%(v/v)) |
