7NED
Thiourocanate hydratase from Paenibacillus sp. Soil724D2 in complex with cofactor NAD+ and urocanate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-06-26 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 54.349, 62.747, 151.466 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.320 - 1.900 |
R-factor | 0.1718 |
Rwork | 0.172 |
R-free | 0.17500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1w1u |
RMSD bond length | 0.014 |
RMSD bond angle | 1.383 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.18.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.320 | 48.320 | 1.940 |
High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
Rmerge | 0.212 | 0.041 | 1.321 |
Rmeas | 0.224 | 0.044 | 1.394 |
Rpim | 0.071 | 0.015 | 0.440 |
Total number of observations | 429898 | 4054 | 27221 |
Number of reflections | 41723 | 449 | 2665 |
<I/σ(I)> | 11.5 | 33.2 | 2.5 |
Completeness [%] | 99.9 | 99.5 | 100 |
Redundancy | 10.3 | 9 | 10.2 |
CC(1/2) | 0.996 | 0.999 | 0.782 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293.5 | (NH4)2SO4, Bis-Tris-buffer |