5EZG
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 22 at 1.84A 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 | 121.490, 121.490, 33.840 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 85.910 - 1.840 |
R-factor | 0.1841 |
Rwork | 0.183 |
R-free | 0.20780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1t56 |
RMSD bond length | 0.025 |
RMSD bond angle | 2.289 |
Data reduction software | xia2 |
Data scaling software | Aimless (0.1.29) |
Phasing software | PHASER (2.3.0) |
Refinement software | REFMAC (5.6.0.117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 85.910 | 85.910 | 1.890 |
High resolution limit [Å] | 1.840 | 8.230 | 1.840 |
Rmerge | 0.092 | 0.045 | 0.809 |
Rpim | 0.027 | 0.015 | 0.225 |
Total number of observations | 289734 | 3069 | 22022 |
Number of reflections | 22588 | ||
<I/σ(I)> | 21.1 | 40.8 | 4.6 |
Completeness [%] | 99.7 | 98.4 | 98.5 |
Redundancy | 12.8 | 9.8 | 13.5 |
CC(1/2) | 0.999 | 0.997 | 0.934 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 295 | Ammonium sulphate, Glycerol, MES |