5J3L
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with 1-((2-cyclopentylethyl)sulfonyl)pyrrolidine at 1.66A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-08-05 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.920 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 121.130, 121.130, 34.050 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.170 - 1.660 |
R-factor | 0.203 |
Rwork | 0.202 |
R-free | 0.22230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1t56 |
RMSD bond length | 0.028 |
RMSD bond angle | 2.362 |
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] | 60.560 | 60.560 | 1.700 |
High resolution limit [Å] | 1.660 | 7.420 | 1.660 |
Rmerge | 0.051 | 0.018 | 0.711 |
Rmeas | 0.053 | ||
Rpim | 0.015 | ||
Total number of observations | 396935 | ||
Number of reflections | 30632 | ||
<I/σ(I)> | 29.7 | ||
Completeness [%] | 99.9 | 99.6 | 99.7 |
Redundancy | 13 | 11.5 | 13.3 |
CC(1/2) | 1.000 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | Ammonium sulphate, Glycerol, MES |