6D1A
Crystal structure of NDM-1 complexed with compound 1
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-12-06 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| 格子定数 [Å] | 41.780, 59.860, 42.020 |
| 格子定数 [度] | 90.00, 97.78, 90.00 |
精密化法
| 残基 | 27.920 - 1.250 |
| R因子 | 0.1488 |
| Rwork | 0.147 |
| R-free | 0.18100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4tzf |
| Data reduction software | iMOSFLM (7.2.1) |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER (2.8.0) |
| Refinement software | PHENIX (1.13_2998) |
Quality characteristics
| Overall | Inner shell | Outer shell | |
| 分解能 [Å] (低) | 27.920 | 27.920 | 1.320 |
| 分解能 [Å] (高) | 1.250 | 3.950 | 1.250 |
| Rmerge_l_obs | 0.072 | 0.040 | 0.944 |
| Rmeas | 0.084 | 0.044 | 0.047 |
| Rpim | 0.043 | 0.022 | 0.024 |
| 独立反射数 | 56079 | 1848 | 8056 |
| <I/σ(I)> | 8.5 | ||
| 完全性 [%] | 98.8 | 99.7 | 97.4 |
| 冗長性 | 3.8 | 3.8 | 3.7 |
| CC(1/2) | 0.997 | 0.994 | 0.381 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 50 mM Potassium phosphate monobasic, 10 mM Calcium chloride, 25% (w/v) PEG8000 |
