6TA8
Crystal structure of the epimerization domain from the third module of tyrocidine synthetase B, TycB3(E)
Replaces: 5M6PExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-12-14 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.0332 |
Spacegroup name | H 3 |
Unit cell lengths | 120.661, 120.661, 256.002 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.262 - 2.400 |
R-factor | 0.2463 |
Rwork | 0.245 |
R-free | 0.27590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PHYRE2 model of 5ISX (residues 522-1071) |
Data reduction software | XDS (Jan 26, 2018) |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHENIX (1.10.1-2155) |
Refinement software | PHENIX (1.13-2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.262 | 49.260 | 2.470 |
High resolution limit [Å] | 2.400 | 10.180 | 2.400 |
Rmerge | 0.149 | 0.046 | 1.456 |
Rmeas | 0.166 | 0.051 | 1.637 |
Rpim | 0.074 | 0.022 | 0.741 |
Total number of observations | 3524 | 21700 | |
Number of reflections | 54344 | 706 | 4503 |
<I/σ(I)> | 8 | 27.3 | 1 |
Completeness [%] | 99.9 | 99.1 | 99.9 |
Redundancy | 5 | 5 | 4.8 |
CC(1/2) | 0.994 | 0.997 | 0.460 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291.15 | 0.2 M magnesium nitrate, 20% (w/v) PEG 3350 |