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 |
