5D40
Crystal structure of the 5-selective H176Y mutant of Cytochrome TxtE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-02-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 74.721, 99.207, 105.294 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.206 - 1.510 |
R-factor | 0.1525 |
Rwork | 0.149 |
R-free | 0.21530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4tpn |
RMSD bond length | 0.019 |
RMSD bond angle | 1.859 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.21) |
Phasing software | PHASER (2.5.6) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 72.206 | 38.469 | 1.590 |
High resolution limit [Å] | 1.150 | 4.770 | 1.510 |
Rmerge | 0.044 | 0.601 | |
Rmeas | 0.113 | ||
Rpim | 0.052 | 0.022 | 0.338 |
Total number of observations | 564788 | 19418 | 60558 |
Number of reflections | 120407 | ||
<I/σ(I)> | 8 | 17.7 | 2.2 |
Completeness [%] | 97.5 | 99.2 | 85.4 |
Redundancy | 4.7 | 4.7 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 295 | 25% PEG 3350, 200mM MgCl2, 100mM Bis-Tris pH 5.5 |