5J1R
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with 3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one at 1.92A 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 | 122.400, 122.400, 33.676 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.690 - 1.920 |
R-factor | 0.1915 |
Rwork | 0.190 |
R-free | 0.21830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1t56 |
RMSD bond length | 0.023 |
RMSD bond angle | 2.010 |
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] | 122.290 | 122.290 | 1.890 |
High resolution limit [Å] | 1.840 | 8.230 | 1.840 |
Rmerge | 0.112 | 0.036 | 0.949 |
Rmeas | 0.122 | ||
Rpim | 0.049 | ||
Total number of observations | 280831 | ||
Number of reflections | 45143 | ||
<I/σ(I)> | 13.8 | ||
Completeness [%] | 100.0 | 99.1 | 100 |
Redundancy | 6.2 | 4.6 | 6.7 |
CC(1/2) | 0.997 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | Ammonium sulphate, Glycerol, MES |