5AGR
Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct (S)-3-(Aminomethyl)-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-07-03 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 21 |
| 格子定数 [Å] | 44.330, 61.850, 77.080 |
| 格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
| 残基 | 38.540 - 1.300 |
| R因子 | 0.17059 |
| Rwork | 0.169 |
| R-free | 0.19657 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ajg |
| 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] | 1.511 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 35.500 | 1.330 |
| 分解能 [Å] (高) | 1.300 | 1.300 |
| Rmerge_l_obs | 0.050 | 0.980 |
| 独立反射数 | 48494 | |
| <I/σ(I)> | 14.4 | 1.9 |
| 完全性 [%] | 96.8 | 98.9 |
| 冗長性 | 4.3 | 4 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | 5.5 | 0.1 M BIS-TRIS PH 5.5, 17% W/V PEG 10000, 0.2 M AMMONIUM ACETATE |
