5IPA
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with (E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one at 1.78A resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-02-09 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9830 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 122.350, 122.350, 33.708 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.590 - 1.780 |
| R-factor | 0.1858 |
| Rwork | 0.185 |
| R-free | 0.20410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1t56 |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.473 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.1.27) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 86.630 | 86.630 | 1.780 |
| High resolution limit [Å] | 1.730 | 7.750 | 1.730 |
| Rmerge | 0.064 | 0.027 | 0.786 |
| Rmeas | 0.070 | ||
| Rpim | 0.027 | ||
| Total number of observations | 346609 | ||
| Number of reflections | 53926 | ||
| <I/σ(I)> | 17 | ||
| Completeness [%] | 99.9 | 98.9 | 99.8 |
| Redundancy | 6.4 | 5.1 | 6.6 |
| CC(1/2) | 0.999 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | Ammonium sulphate, Glycerol, MES |
