5IOY
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-(cyclopentylmethyl)pyrrolidine-1-carboxamide at 1.77A resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-12-11 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97943 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 121.350, 121.350, 33.850 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.900 - 1.770 |
| R-factor | 0.1857 |
| Rwork | 0.184 |
| R-free | 0.21670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1t56 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.467 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.1.29) |
| Phasing software | PHASER (2.3.0) |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.900 | 42.900 | 1.820 |
| High resolution limit [Å] | 1.770 | 7.920 | 1.770 |
| Rmerge | 0.075 | 0.025 | 0.845 |
| Rmeas | 0.079 | 0.026 | 0.881 |
| Rpim | 0.022 | 0.008 | 0.247 |
| Total number of observations | 321676 | 3471 | 23225 |
| Number of reflections | 25363 | ||
| <I/σ(I)> | 24.7 | 60.9 | 3.9 |
| Completeness [%] | 99.9 | 99 | 99.9 |
| Redundancy | 12.7 | 9.7 | 12.7 |
| CC(1/2) | 0.999 | 1.000 | 0.884 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | Ammonium sulphate, Glycerol, MES |
