5F08
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium tuberculosis in complex with compound 14 at 1.92A 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 | 120.680, 120.680, 33.740 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.160 - 1.920 |
R-factor | 0.1993 |
Rwork | 0.198 |
R-free | 0.23340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1t56 |
RMSD bond length | 0.022 |
RMSD bond angle | 2.006 |
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] | 53.970 | 53.970 | 1.970 |
High resolution limit [Å] | 1.920 | 8.590 | 1.920 |
Rmerge | 0.069 | 0.027 | 0.785 |
Rpim | 0.020 | 0.009 | 0.224 |
Total number of observations | 247645 | 2593 | 18789 |
Number of reflections | 19677 | ||
<I/σ(I)> | 23.2 | 55.5 | 3.9 |
Completeness [%] | 99.8 | 98.8 | 99.8 |
Redundancy | 12.6 | 9.4 | 13.2 |
CC(1/2) | 0.999 | 0.999 | 0.921 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | Ammonium sulphate, Glycerol, MES |