5F0F
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 15 at 1.76A 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 PILATUS 6M |
Wavelength(s) | 0.97943 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 121.290, 121.290, 33.830 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.240 - 1.760 |
R-factor | 0.202 |
Rwork | 0.200 |
R-free | 0.23460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1t56 |
RMSD bond length | 0.025 |
RMSD bond angle | 2.310 |
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] | 54.240 | 54.240 | 1.810 |
High resolution limit [Å] | 1.760 | 7.870 | 1.760 |
Rmerge | 0.055 | 0.027 | 0.905 |
Rpim | 0.016 | 0.009 | 0.260 |
Total number of observations | 325220 | 3521 | 24227 |
Number of reflections | 25717 | ||
<I/σ(I)> | 29.4 | 68.9 | 4.1 |
Completeness [%] | 99.8 | 99 | 99.3 |
Redundancy | 12.6 | 9.8 | 13 |
CC(1/2) | 1.000 | 0.999 | 0.918 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | Ammonium sulphate, Glycerol, MES |