3OKV
Human Carbonic Anhydrase II A65S, N67Q (CA IX mimic) bound with 2-Ethylestrone 3-O-sulfamate
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-06-08 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| 格子定数 [Å] | 42.263, 41.297, 72.397 |
| 格子定数 [度] | 90.00, 104.32, 90.00 |
精密化法
| 残基 | 28.704 - 1.450 |
| R因子 | 0.1323 |
| Rwork | 0.132 |
| R-free | 0.14700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ili |
| 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] | 1.383 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX (1.6.3_467) |
| Refinement software | PHENIX (1.6.3_467) |
Quality characteristics
| Overall | Inner shell | Outer shell | |
| 分解能 [Å] (低) | 50.000 | 50.000 | 1.500 |
| 分解能 [Å] (高) | 1.450 | 3.120 | 1.450 |
| Rmerge_l_obs | 0.046 | 0.181 | |
| 独立反射数 | 40167 | ||
| <I/σ(I)> | 28.5 | 30.8 | 7.97 |
| 完全性 [%] | 94.0 | 96.6 | 76.9 |
| 冗長性 | 5.8 | 5.7 | 4.5 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 1.4 M Sodium citrate, 100mM Tris, 7.5 mM 2-Ethylestrone 3-O-sulfamate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
