4ZFL
Ergothioneine-biosynthetic Ntn hydrolase variant EgtC_C2A with natural substrate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-12-05 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 128.470, 69.363, 159.408 |
Unit cell angles | 90.00, 94.67, 90.00 |
Refinement procedure
Resolution | 49.308 - 1.700 |
R-factor | 0.1452 |
Rwork | 0.144 |
R-free | 0.17080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4zfj |
RMSD bond length | 0.009 |
RMSD bond angle | 1.246 |
Data reduction software | XDS |
Data scaling software | Aimless (0.2.14) |
Phasing software | PHASER (2.5.5) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.310 | 49.310 | 1.730 |
High resolution limit [Å] | 1.700 | 9.310 | 1.700 |
Rmerge | 0.072 | 0.022 | 0.966 |
Rpim | 0.029 | 0.009 | 0.397 |
Total number of observations | 2062156 | 13779 | 99295 |
Number of reflections | 299928 | ||
<I/σ(I)> | 16.9 | 49.3 | 2.1 |
Completeness [%] | 97.8 | 99 | 96.2 |
Redundancy | 6.9 | 6.9 | 6.8 |
CC(1/2) | 0.999 | 0.999 | 0.705 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M sodium citrate pH 5.2-5.4, 20% PEG 6000 |